class=3D"khtml-block-placeholder">

= class=3D"Apple-style-span" style=3D"border-collapse: separate; = > border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: > Helvetica; = > font-size: 16px; font-style: normal; font-variant: normal; > font-weight: = normal; letter-spacing: normal; line-height: > normal; text-align: auto; = > -khtml-text-decorations-in-effect: none; text-indent: 0px; = > -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = > white-space: normal; widows: 2; word-spacing: 0px; "> class=3D"Apple-style-span" style=3D"border-collapse: separate; = > border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: > Helvetica; = > font-size: 16px; font-style: normal; font-variant: normal; > font-weight: = normal; letter-spacing: normal; line-height: > normal; text-align: auto; = > -khtml-text-decorations-in-effect: none; text-indent: 0px; = > -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = > white-space: normal; widows: 2; word-spacing: 0px; "> class=3D"Apple-style-span" style=3D"border-collapse: separate; = > border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: > Helvetica; = > font-size: 16px; font-style: normal; font-variant: normal; > font-weight: = normal; letter-spacing: normal; line-height: > normal; text-align: auto; = > -khtml-text-decorations-in-effect: none; text-indent: 0px; = > -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = > white-space: normal; widows: 2; word-spacing: 0px; "> class=3D"Apple-style-span" style=3D"border-collapse: separate; = > border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: > Helvetica; = > font-size: 16px; font-style: normal; font-variant: normal; > font-weight: = normal; letter-spacing: normal; line-height: > normal; text-align: auto; = > -khtml-text-decorations-in-effect: none; text-indent: 0px; = > -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = > white-space: normal; widows: 2; word-spacing: 0px; "> class=3D"Apple-style-span" style=3D"border-collapse: separate; = > border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: > Helvetica; = > font-size: 16px; font-style: normal; font-variant: normal; > font-weight: = normal; letter-spacing: normal; line-height: > normal; text-align: auto; = > -khtml-text-decorations-in-effect: none; text-indent: 0px; = > -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = > white-space: normal; widows: 2; word-spacing: 0px; "> class=3D"Apple-style-span" style=3D"border-collapse: separate; = > border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: > Helvetica; = > font-size: 16px; font-style: normal; font-variant: normal; > font-weight: = normal; letter-spacing: normal; line-height: > normal; text-align: auto; = > -khtml-text-decorations-in-effect: none; text-indent: 0px; = > -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = > white-space: normal; widows: 2; word-spacing: 0px; ">

Dr. > Eric = Scerri

Department of Chemistry & = > Biochemistry,

Charles Young Drive,

Los = > Angeles,

CA 90095.

class=3D"khtml-block-placeholder">

310 206 > 7443

fax: = 310 206 2061

class=3D"khtml-block-placeholder">

UCLA faculty web > page:=A0=A0=A0= href=3D"http://www.chem.ucla.edu/dept/Faculty/scerri/"> = class=3D"Apple-style-span" color=3D"#0021E7"> class=3D"Apple-style-span" style=3D"color: rgb(0, 33, 231); = > -khtml-text-decorations-in-effect: underline; "> class=3D"Apple-style-span" style=3D"color: rgb(0, 33, 231); = > -khtml-text-decorations-in-effect: underline; = > ">http://www.chem.ucla.edu/dept/Faculty/scerri/< > /FONT> DIV>

Editor of = > Foundations of Chemistry,

margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> = > href=3D"http://www.springer.com/sgw/cda/frontpage/0,11855,4-40 > 399-70-35545= > 882-detailsPage%253Djournal%257CmostViewedArticles%257CmostVie > wedArticles,= > 00.html"> rgb(0, 0, = 238); -khtml-text-decorations-in-effect: > underline; "> style=3D"color: rgb(0, 0, 238); = > -khtml-text-decorations-in-effect: underline; "> class=3D"Apple-style-span" style=3D"color: rgb(0, 0, 238); = > -khtml-text-decorations-in-effect: underline; = > ">http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70 > -35545882-de= > tailsPage%253Djournal%257CmostViewedArticles%257CmostViewedArt > icles,00.htm= > l

class=3D"khtml-block-placeholder">

International > Society for = the Philosophy of = > Chemistry,

http://ispc.sas.upenn.edu/

= class=3D"khtml-block-placeholder">

class=3D"khtml-block-placeholder">

class=3D"Apple-interchange-newline"> N> PAN>

= > > --Apple-Mail-4--646152031-- > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the ~~ sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Wed Mar 22 14:45:00 2006 From: "Sengen Sun sengensun,+,yahoo.com" To: CCL Subject: CCL: Highlights and significance of a new mechanistic theory Message-Id: <-31278-060322143226-6608-CmWLgI9jVZHwWEJZAfZjpA/a\server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 22 Mar 2006 11:32:19 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun===yahoo.com] As requested by a few people who are too busy to read my article, here are some highlights of my new mechanistic discovery and its significance: 1. If you accept that the mechanism is about how and why electron density moves around, a general mechanism of concerted cycloadditions was never established at the theoretical level for 70 years after the discovery of D-A reaction. 2. We chemists had been puzzled by cyclic reactions, and lost our direction along the rings for decades. Our thinkings were confined to the minimun energy path (or IRC) approach which was established by Fukui and others. The IRC path is actually a path from a big ring of two reactants to a small ring of the final product. That is, for the parent D-A, the two forming sigma bonds are kept exactly equal length along the whole path. The natural mystery is actually burried deeply insight the ring. No one can understand anything about what electrons really do. 3. Concerted formation of two bonds is too tricky to be understood based on our conventional knowledge. Even Woodward and Katz were puzzled about why acrolein dimerization does not take place according to matching the polarity of two acrolein molecules. The observed product is solely formed by connecting the two beta carbons and by connecting oxygen of heteo-diene and alpha carbon of the dienophile. This kind of regio selectivity is very common in 1,3-dipolar cycloadditions, and is against any of your intuitions no matter you are an experimentalist or a theoretician. There was absolutely not a clue for me to make any guess. Some people mistakenly claimed that the "electronically favored product" cannot be formed because of orbital control, or because of secondary orbital interaction or secondary forces etc. 4. In 1998, I tested a strategy to break the ring of the transition state structure, keeping only one partial sigma bond intact but forcing the other to stay far about 3.5 A away. Such a strategy would allow the electronic interaction at the shorter partial bond to be examined in an isolated manner while the effect at the longer partial bond can be neglected. Later, I have called this strategy as arbitrary or unballanced collision dynamics. 5. When I used such a strategy for acrolein dimerization, I found that the polarity of the dienophine-CC double bond is reversed upon a collision between the diene-oxygen and dienophile-alpha-carbon. Such a polarity reversal is indicated by an electron-rich beta-carbon that can donate electron to an electron-acceptor in approximation. In the same time, the diene-oxygen dumps a small part of electron to the dienophile-alpha-carbon in the arbitrary collision. Consequently, the electron-accepting ability of diene-beta-carbon is enhanced. These findings led me to propose the electron-flow mechanism as the new knowledge that we had never learned before. 6. In extended studies, I found that the polarity change of a CC double bond upon a collision with electron-rich oxygen is a general phenomenon. This phenomenon does not have any noticeable significance in non-cyclic reactions, but can account for the mysteries of regioselectivity in many cycloadditions. 7. My conclusion is that the easiness of electronic migration decides the regioselectivity or any other chemical reactivity. This is essentially evident to any one, but has never been documented anywhere. What we had in the literature is that orbital overlapping decides. But orbital overlapping is just a kind of mathematical operations and does not have any physical meaning. Therefore, no one understands it. Good science should be easily understood. I really appeal for help from the community to openly criticize my scientific arguments. By the way, two people complained that my pdf file at the CCL site has a very bad quality. I am trying to replace it with much more readable MS-Word file. Sorry and thanks for your patience. But now I urge you to read the ppt file if you have not read it yet: http://www.ccl.net/cca/documents/ConcertedCycloadditons_2/ Regards to every one. Sengen --- HERVE Gregoire wrote: > Dear Colleague, > > I am really interested in your new and general > mechanism regarding concerted cycloaddition. I read > your message to orglist and understand your feeling > about referees and difficulties to change their > minds about something new. I am not aware at all > about this discovery, but as a scientist, I always > try to keep in touch with novelties in organic > chemistry and general chemistry also. Could you tell > me please in a few words which differences regarding > concerted cycloaddition mechanism have you > highlighted? Can you suggest me a characteristic > paper explaining this? > > Best wishes, > Congratulations for this work, > > > Gr�goire HERVE > Responsable �tudes synth�se > SME Centre de Recherches du Bouchet > Groupe SNPE > +33 (0)1 64 99 11 81 > g.herve|,|snpe.com __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Wed Mar 22 15:19:00 2006 From: "Eric Scerri scerri\a/chem.ucla.edu" To: CCL Subject: CCL: Online First / New feature from Foundations of Chemistry Message-Id: <-31279-060322140123-2823-Tntlhwe1zdxcQZPpCw0nvQ|,|server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-4--609348929 Date: Wed, 22 Mar 2006 11:01:31 -0800 Mime-Version: 1.0 (Apple Message framework v728) Sent to CCL by: Eric Scerri [scerri|,|chem.ucla.edu] --Apple-Mail-4--609348929 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed I think it depends on whether your institution has a block subscription to Springer journals. Might be worth suggesting it to your librarian. There are many excellent journals there. If you are interested in anything in particular please let me know (off-list) and I will send the article(s) to you as pdfs for now. regards, eric scerri On Mar 22, 2006, at 8:15 AM, Jim Kress ccl_nospam|a|kressworks.com wrote: > Sent to CCL by: "Jim Kress" [ccl_nospam*|*kressworks.com] > Isn't this a bit misleading? As far as I can see, you can only > view the TOC > and abstracts, not the full text of the articles. > > Jim > > >> -----Original Message----- >> From: Eric Scerri scerri{:}chem.ucla.edu >> [mailto:owner-chemistry%%ccl.net] >> Sent: Wednesday, March 22, 2006 4:41 AM >> To: Kress, Jim >> Subject: CCL: Online First / New feature from Foundations of >> Chemistry >> >> Sent to CCL by: Eric Scerri [scerri!=!chem.ucla.edu] >> >> --Apple-Mail-4--646152031 >> Content-Transfer-Encoding: 7bit >> Content-Type: text/plain; >> charset=US-ASCII; >> delsp=yes; >> format=flowed >> >> >> >> Introducing Online First, >> a new feature from Foundations of Chemistry which allows one >> to view accepted articles due to appear in the journal. >> >> >> go to general journal website >> >> http://springerlink.metapress.com/(zqh2k3zcvkltdwaocb31t055)/app/ >> home/ >> journal.asp?referrer=parent&backto=linkingpublicationresults,1 >> :103024,1 >> >> and then select Online First >> >> >> or directly by going to, >> >> http://springerlink.metapress.com/(oearni45sls4nv45ebwxmf55)/app/ >> home/ >> issue.asp?referrer=parent&backto=journal, >> 1,22;linkingpublicationresults,1:103024,1 >> >> >> >> >> >> >> >> Dr. Eric Scerri >> Department of Chemistry & Biochemistry, >> Charles Young Drive, >> Los Angeles, >> CA 90095. >> >> 310 206 7443 >> fax: 310 206 2061 >> >> UCLA faculty web page: http://www.chem.ucla.edu/dept/Faculty/ >> scerri/ >> >> Editor of Foundations of Chemistry, >> http://www.springer.com/sgw/cda/frontpage/ >> 0,11855,4-40399-70-35545882- >> detailsPage%253Djournal%257CmostViewedArticles% >> 257CmostViewedArticles, >> 00.html >> >> International Society for the Philosophy of Chemistry, >> http://ispc.sas.upenn.edu/ >> >> >> >> >> >> --Apple-Mail-4--646152031 >> Content-Transfer-Encoding: quoted-printable >> Content-Type: text/html; >> charset=ISO-8859-1 >> >> > space; = >> -khtml-line-break: after-white-space; ">

> class=3D"khtml-block-placeholder">

Introducing >> Online = First,=A0

> class=3D"Apple-style-span">a new feature from = >> Foundations of Chemistry which allows one to >> view accepted = articles due to appear in the >> journal.

> class=3D"khtml-block-placeholder">

go to general >> journal = website=A0

> class=3D"khtml-block-placeholder">

> href=3D"http://springerlink.metapress.com/(zqh2k3zcvkltdwaocb3 >> 1t055)/app/h= >> ome/journal.asp?referrer=3Dparent&backto=3Dlinkingpublicationr >> esults,1:103= >> 024,1">http://springerlink.metapress.com/(zqh2k3zcvkltdwaocb31 >> t055)/app/ho= >> me/journal.asp?referrer=3Dparent&backto=3Dlinkingpublicati >> onresults,1:= >> 103024,1

> class=3D"khtml-block-placeholder">

and then >> select=A0 =A0=A0 = =A0Online First

> class=3D"khtml-block-placeholder">

or directly by >> going = to,

> class=3D"khtml-block-placeholder">

> href=3D"http://springerlink.metapress.com/(oearni45sls4nv45ebw >> xmf55)/app/h= >> ome/issue.asp?referrer=3Dparent&backto=3Djournal,1,22;linkingp >> ublicationre= >> sults,1:103024,1">http://springerlink.metapress.com/(oearni45s >> ls4nv45ebwxm= >> f55)/app/home/issue.asp?referrer=3Dparent&backto=3Djournal >> ,1,22;linkin= >> gpublicationresults,1:103024,1

> class=3D"khtml-block-placeholder">

> = class=3D"Apple-style-span" style=3D"border-collapse: separate; = >> border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: >> Helvetica; = >> font-size: 16px; font-style: normal; font-variant: normal; >> font-weight: = normal; letter-spacing: normal; line-height: >> normal; text-align: auto; = >> -khtml-text-decorations-in-effect: none; text-indent: 0px; = >> -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = >> white-space: normal; widows: 2; word-spacing: 0px; ">> class=3D"Apple-style-span" style=3D"border-collapse: separate; = >> border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: >> Helvetica; = >> font-size: 16px; font-style: normal; font-variant: normal; >> font-weight: = normal; letter-spacing: normal; line-height: >> normal; text-align: auto; = >> -khtml-text-decorations-in-effect: none; text-indent: 0px; = >> -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = >> white-space: normal; widows: 2; word-spacing: 0px; ">> class=3D"Apple-style-span" style=3D"border-collapse: separate; = >> border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: >> Helvetica; = >> font-size: 16px; font-style: normal; font-variant: normal; >> font-weight: = normal; letter-spacing: normal; line-height: >> normal; text-align: auto; = >> -khtml-text-decorations-in-effect: none; text-indent: 0px; = >> -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = >> white-space: normal; widows: 2; word-spacing: 0px; ">> class=3D"Apple-style-span" style=3D"border-collapse: separate; = >> border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: >> Helvetica; = >> font-size: 16px; font-style: normal; font-variant: normal; >> font-weight: = normal; letter-spacing: normal; line-height: >> normal; text-align: auto; = >> -khtml-text-decorations-in-effect: none; text-indent: 0px; = >> -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = >> white-space: normal; widows: 2; word-spacing: 0px; ">> class=3D"Apple-style-span" style=3D"border-collapse: separate; = >> border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: >> Helvetica; = >> font-size: 16px; font-style: normal; font-variant: normal; >> font-weight: = normal; letter-spacing: normal; line-height: >> normal; text-align: auto; = >> -khtml-text-decorations-in-effect: none; text-indent: 0px; = >> -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = >> white-space: normal; widows: 2; word-spacing: 0px; ">> class=3D"Apple-style-span" style=3D"border-collapse: separate; = >> border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: >> Helvetica; = >> font-size: 16px; font-style: normal; font-variant: normal; >> font-weight: = normal; letter-spacing: normal; line-height: >> normal; text-align: auto; = >> -khtml-text-decorations-in-effect: none; text-indent: 0px; = >> -apple-text-size-adjust: auto; text-transform: none; orphans: 2; = >> white-space: normal; widows: 2; word-spacing: 0px; ">

Dr. >> Eric = Scerri

Department of Chemistry & = >> Biochemistry,

Charles Young Drive,

Los = >> Angeles,

CA 90095.

> class=3D"khtml-block-placeholder">

310 206 >> 7443

fax: = 310 206 2061

> class=3D"khtml-block-placeholder">

UCLA faculty web >> page:=A0=A0=A0= > href=3D"http://www.chem.ucla.edu/dept/Faculty/scerri/">> = class=3D"Apple-style-span" color=3D"#0021E7">> class=3D"Apple-style-span" style=3D"color: rgb(0, 33, 231); = >> -khtml-text-decorations-in-effect: underline; ">> class=3D"Apple-style-span" style=3D"color: rgb(0, 33, 231); = >> -khtml-text-decorations-in-effect: underline; = >> ">http://www.chem.ucla.edu/dept/Faculty/scerri/< >> /FONT>> DIV>

Editor of = >> Foundations of Chemistry,

> margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">> = >> href=3D"http://www.springer.com/sgw/cda/frontpage/0,11855,4-40 >> 399-70-35545= >> 882-detailsPage%253Djournal%257CmostViewedArticles%257CmostVie >> wedArticles,= >> 00.html">> rgb(0, 0, = 238); -khtml-text-decorations-in-effect: >> underline; ">> style=3D"color: rgb(0, 0, 238); = >> -khtml-text-decorations-in-effect: underline; ">> class=3D"Apple-style-span" style=3D"color: rgb(0, 0, 238); = >> -khtml-text-decorations-in-effect: underline; = >> ">http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70 >> -35545882-de= >> tailsPage%253Djournal%257CmostViewedArticles%257CmostViewedArt >> icles,00.htm= >> l

> class=3D"khtml-block-placeholder">

International >> Society for = the Philosophy of = >> Chemistry,

http://ispc.sas.upenn.edu/

> = class=3D"khtml-block-placeholder">

> class=3D"khtml-block-placeholder">

> class=3D"Apple-interchange-newline">> N>> PAN>

= >> >> --Apple-Mail-4--646152031-- >> >> >> >> -= This is automatically added to each message by the mailing >> script =- To recover the email address of the author of the >> message, please change the strange characters on the top line >> to the %% sign. You can also look up the X-Original-From: line >> in the mail header.> Conferences: >> http://server.ccl.net/chemistry/announcements/conferences/ >> >> Search Messages: http://www.ccl.net/htdig (login: ccl, >> Password: search)> >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> -+-+-+-+-+ >> >> >> >> >> >> >> > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > Dr. Eric Scerri Department of Chemistry & Biochemistry, Charles Young Drive, Los Angeles, CA 90095. 310 206 7443 fax: 310 206 2061 UCLA faculty web page: http://www.chem.ucla.edu/dept/Faculty/scerri/ Editor of Foundations of Chemistry, http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70-35545882- detailsPage%253Djournal%257CmostViewedArticles%257CmostViewedArticles, 00.html International Society for the Philosophy of Chemistry, http://ispc.sas.upenn.edu/ --Apple-Mail-4--609348929 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1

I think it depends on whether = your institution has a block subscription to Springer = journals.=A0=A0

Might be worth suggesting it to your librarian.=A0 = There are many excellent journals there.

If you are interested in = anything in particular please let me know (off-list) and I will send the = article(s) to you as pdfs for now.

regards,

eric scerri

On Mar 22, = 2006, at 8:15 AM, Jim Kress ccl_nospam|a|kressworks.com wrote:

Sent to CCL by: "Jim Kress" = [ccl_nospam*|*kressworks.com]
Isn't this a = bit misleading?=A0 As far = as I can see, you can only view the TOC
and = abstracts, not the full text of the articles.=A0

Jim

-----Original = Message-----
From: Eric Scerri = scerri{:}chem.ucla.edu=A0
[mailto:owner-chemistry%%ccl.net]=A0
Sent: = Wednesday, March 22, 2006 4:41 AM
To: Kress, = Jim=A0
Subject: CCL: Online First / New feature from = Foundations of Chemistry

Sent to CCL by: Eric Scerri = [scerri!=3D!chem.ucla.edu]

Content-Type: = text/plain;
=A0 = =A0 charset=3DUS-ASCII;
=A0 = =A0 delsp=3Dyes;
=A0 = =A0 format=3Dflowed

a new feature = > from Foundations of Chemistry which allows one=A0
to view = accepted articles due to appear in the journal.

go to general = journal website

http://springerlink.metapress.com/(zqh2k3zcvkltdwaocb31t055)/app/hom= e/
:103024,1

and then select=A0 =A0 =A0 Online = First

or = directly by going to,
http://springerlink.metapress.com/(oearni45sls4nv45ebwxmf55)/app/hom= e/
1,22;linkingpublicationresults,1:103024,1

Dr. Eric Scerri
Department of Chemistry & = Biochemistry,
Charles Young Drive,
Los Angeles,
CA = 90095.

310 206 7443
fax: 310 206 = 2061

UCLA faculty web page: =A0 http://www.chem.ucl= a.edu/dept/Faculty/scerri/

Editor of Foundations of = Chemistry,
http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70-3554588= 2-
00.html

International Society for the = Philosophy of Chemistry,=A0
http://ispc.sas.upenn.edu/

Content-Type: text/html;

=A0 =A0 = charset=3DISO-8859-1

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= --Apple-Mail-4--609348929-- From owner-chemistry@ccl.net Wed Mar 22 15:54:04 2006 From: "Boyd, D. boyd%chem.iupui.edu" To: CCL Subject: CCL: reveal your affiliation Message-Id: <-31280-060322153755-16507-eTV4VU/pEWHPZfJVxI97+A#%#server.ccl.net> X-Original-From: "Boyd, D." Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 22 Mar 2006 15:37:06 -0500 MIME-Version: 1.0 Sent to CCL by: "Boyd, D." [boyd]![chem.iupui.edu] Colleagues, I recommend/request that people who post on CCL include their affiliation. I realize that because of spammers people do not want to reveal their full particulars. However, it would make the postings more credible if people who have yahoo, hotmail, etc. email addresses, include the university or company they are associated with. Thanks, Don Indiana University-Purdue University at Indianapolis From owner-chemistry@ccl.net Wed Mar 22 17:52:00 2006 From: "Andrew D. Fant fant:-:pobox.com" To: CCL Subject: CCL: reveal your affiliation Message-Id: <-31281-060322174904-1768-hOCzMzc7KRkATpVjmkOZgg]~[server.ccl.net> X-Original-From: "Andrew D. Fant" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 22 Mar 2006 17:48:37 -0500 MIME-Version: 1.0 Sent to CCL by: "Andrew D. Fant" [fant-x-pobox.com] Boyd, D. boyd%chem.iupui.edu wrote: > Sent to CCL by: "Boyd, D." [boyd]![chem.iupui.edu] > Colleagues, > I recommend/request that people who post on CCL include their affiliation. > I realize that because of spammers people do not want to reveal their full particulars. > However, it would make the postings more credible if people who have yahoo, > hotmail, etc. email addresses, include the university or company they are > associated with. Many people are employed in situations where they are not allowed to speak/post in a public setting with reference to their employment status without clearing it with their public relations or corporate communications departments. This is to make management feel secure that nobody is representing themselves in any way as an official spokesperson for the institution. I don't think that we need affiliation information to judge the merits of a posting/email in any case. If someone makes a statement that sounds outlandish, the claims should be examined and validated by the same standards whether it comes from wwcc.cc.wy.us, tripos.com, phar.cam.ac.uk, or ru.yahoo.com. Likewise, I would hope my opinions here are considered on their merits and my past participation, rather then whether my circumstances require me to be discreet about my current affiliation. Andy Andrew Fant | And when the night is cloudy | This space to let Molecular Geek | There is still a light |---------------------- fant(_)pobox.com | That shines on me | Disclaimer: I don't Boston, MA | Shine until tomorrow, Let it be | even speak for myself From owner-chemistry@ccl.net Wed Mar 22 18:37:00 2006 From: "Sakthivel C skvchem{:}yahoo.com" To: CCL Subject: CCL: how to choose the bioactive conformation for CoMFA? Message-Id: <-31282-060322100348-25423-AACo/mpdprKz8QgjfYIiOA**server.ccl.net> X-Original-From: Sakthivel C Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-882663183-1143036218=:29550" Date: Wed, 22 Mar 2006 06:03:38 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sakthivel C [skvchem[]yahoo.com] --0-882663183-1143036218=:29550 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I'm working on 3D QSAR studies of some ancancer drugs that are developed in our lab. Former members of our group synthesized & studied the ancancer activity for those compounds. I want to use the activity data for my 3D QSAR studies (CoMFA & CoMSIA) and identify some new compounds in same series. I learnt that choosing a wrong bioactive conformer would lead to worng results. So, my question is How do I choose the bioactive conformation of a perticular compound if such type of compounds were not investigated earlier? Can any one suggest me? Looking forward to hear from you. Sincerely, C Sakthivel Bharathidasan University India C. SAKTHIVEL Research Scholar School of Chemistry Bharathidsan University Tiruchirappalli 620 024 TN, India E-mail: skvchem##yahoo.com skv_chem##yahoo.co.in --------------------------------- Yahoo! Mail Use Photomail to share photos without annoying attachments. --0-882663183-1143036218=:29550 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit

Dear CCLers,

I'm working on 3D QSAR studies of some ancancer drugs that are developed in our lab. Former members of our group synthesized & studied the ancancer activity for those compounds. I want to use the activity data for my 3D QSAR studies (CoMFA & CoMSIA) and identify some new compounds in same series. I learnt that choosing a wrong bioactive conformer would lead to worng results.

So, my question is

How do I choose the bioactive conformation of a perticular compound if such type of compounds were not investigated earlier?

Can any one suggest me?

Looking forward to hear from you.

Sincerely,

C Sakthivel

Bharathidasan University

India

C. SAKTHIVEL

Research Scholar

School of Chemistry

Bharathidsan University

Tiruchirappalli 620 024

TN, India

E-mail: skvchem##yahoo.com

skv_chem##yahoo.co.in

Yahoo! Mail
Use Photomail to share photos without annoying attachments. --0-882663183-1143036218=:29550-- From owner-chemistry@ccl.net Wed Mar 22 19:12:01 2006 From: "Mauricio Esguerra esguerra/a\rci.rutgers.edu" To: CCL Subject: CCL: RNA secondary structure drawing software. Message-Id: <-31283-060322161940-29907-LTI9w/B9tdIDqoIDJv3v/A]*[server.ccl.net> X-Original-From: Mauricio Esguerra Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Wed, 22 Mar 2006 15:40:01 -0500 (EST) MIME-Version: 1.0 Sent to CCL by: Mauricio Esguerra [esguerra*rci.rutgers.edu] Hello, I've been looking at the software out there for drawing RNA secondary structures and they are all quite confusing to use, or lack functionality. I've found the following software; RNAviz 2.0 XRNA RNAdraw PseudoViewer3 RNAview They all seem to allow interaction with output from Zuker's MFold or with Hofacker's RNAfold. I have various questions to those helping souls out there: 1) Anyone knows which software is used by Gutell's lab to produce the RNA maps in his website? 2) Which software would you recommend for "secondary stucture" drawings including tertiary interactions. 3) Is this software actively developed? 4) Is it freeware or commercial? 5) Besides RNAstructure 4.2 is there any other GUI which draws and calculates secondary structure?. (Excluding web applets) Thank you, +++++++++++++++++++++++++++++++++++ Mauricio Esguerra N. Grad Student Olson Group Rutgers University +++++++++++++++++++++++++++++++++++ From owner-chemistry@ccl.net Wed Mar 22 19:47:00 2006 From: "Philipp Wacker wacker%chem.uni-potsdam.de" To: CCL Subject: CCL:G: Geometry optimization along frequency mode? Message-Id: <-31284-060322133902-32248-fiEbAZGe9n//KFifYUHeUg__server.ccl.net> X-Original-From: "Philipp Wacker" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 22 Mar 2006 18:42:02 +0100 MIME-Version: 1.0 Sent to CCL by: "Philipp Wacker" [wacker%a%chem.uni-potsdam.de] Hello everybody. My first question to the CCL-subscribers: I have a local minimum of a molecule whose vibration modes are known by a frequency job. Now I add a substituent to the molecule. Is it possible to optimize the structure of the substituted molecule along a frequency eigenvector calculated by the frequency analyse in G03? This means that the atom positons should be forced to follow only one vibrational mode during the optimization. Is there a practicable way in Gaussian 03 to do so? Thanks Regards Philipp From owner-chemistry@ccl.net Wed Mar 22 21:54:00 2006 From: "Pablo F. Salazar Pablo.Salazar(-)chemail.tamu.edu" To: CCL Subject: CCL: ECP of heavy atoms Message-Id: <-31285-060322195814-19463-EB+uiOpNuFoxdqAKjHQr8g.:.server.ccl.net> X-Original-From: "Pablo F. Salazar" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Wed, 22 Mar 2006 18:58:07 -0600 MIME-Version: 1.0 Sent to CCL by: "Pablo F. Salazar" [Pablo.Salazar(~)chemail.tamu.edu] Dear All, I am trying to add polarizations functions (f, g, h) in the basis set of heavy metals using LANL2DZ. But by doing this, Do I need to modify the Effective Core Potential? How? Any adivice is highly appreciated Thanks Pablo F Salazar Deparment Chemical Engineering 3122 TAMU College Station, TX 77843-3122 Phone and Fax 979-862-1329 From owner-chemistry@ccl.net Wed Mar 22 22:38:00 2006 From: "zjwu zjwu(0)imr.edu" To: CCL Subject: CCL: ECP of heavy atoms Message-Id: <-31286-060322223420-12812-uS6X5l7o7j3UVVQ4+Rwe6A()server.ccl.net> X-Original-From: "zjwu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Thu, 23 Mar 2006 12:38:35 +0900 Mime-Version: 1.0 Sent to CCL by: "zjwu" [zjwu---imr.edu] Hi,Pablo, A months ago, I have asked the same question and make a summary to the CCL list. The following example is input file for adding f functions. #p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024) Title Card Required 0 5 C W 1 R R 2.0 C 0 6-311++g(df) **** W 0 LANL2DZ F 1 1.00 .8230000000D+00 .1000000000D+01 **** W 0 LANL2DZ Cheers! Zhijian WU ======= At 2006-03-23, 12:10:43 you wrote: ======= >Sent to CCL by: "Pablo F. Salazar" [Pablo.Salazar(~)chemail.tamu.edu] >Dear All, >I am trying to add polarizations functions (f, g, h) in the basis set of >heavy metals using LANL2DZ. But by doing this, Do I need to modify the >Effective Core Potential? How? >Any adivice is highly appreciated >Thanks > >Pablo F Salazar >Deparment Chemical Engineering >3122 TAMU >College Station, TX 77843-3122 >Phone and Fax 979-862-1329> > > > = = = = = = = = = = = = = = = = = = = = zjwu zjwu _ imr.edu 2006-03-23