From owner-chemistry@ccl.net Mon Aug 6 09:55:01 2007
From: "Dr. Robert C. Mawhinney dr.robert.mawhinney+/-gmail.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: Quantifying/estimating donor/acceptor strength
Message-Id: <-34883-070805192149-19800-SBxvc/JAXOs2+LjD45Y4zQ-x-server.ccl.net>
X-Original-From: "Dr. Robert C. Mawhinney" <dr.robert.mawhinney**gmail.com>
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Sent to CCL by: "Dr. Robert C. Mawhinney" [dr.robert.mawhinney]![gmail.com]
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Hi Gustavo,
Check out a paper by RJ Boyd and coworkers (don't have the exact reference
at the moment). They published two papers demonstrating how one can Use
Bader's Atoms-in-Molecules to assess group electronegativities. Good luck.
Rob
On 8/3/07, Gustavo L.C. Moura gustavo]~[mercury.chem.pitt.edu <
owner-chemistry===ccl.net> wrote:
>
>
> Sent to CCL by: "Gustavo L.C. Moura" [gustavo!^!mercury.chem.pitt.edu]
> Dear CCL readers,
> I am looking for ways of computationally quantifying/estimating the
> donor/acceptor strength of groups connected to larger molecules. I want to
> correlate some spectral properties of these molecules with the
> donor/acceptor strength of these groups.
> If the groups I am interested were only substituted benzenes, I
> could
> rely on the Hammett sigma values. Because I am also interested in
> connecting
> heterocyclic groups to my molecules, I need to find a computational way of
> quantifying/estimating the donor/acceptor strength of these groups. I am
> aware
> of a property called absolute electronegativity (one half of the sum of
> the
> ionization potential with the electroaffinity of the group), but this
> property
> is unable to differentiate between the different positions of the group
> (meta
> or para substitution, for example).
> Does anyone in the list have any suggestion or paper that could
> help me
> with my problem?
> Sincerely yours,
> Gustavo L.C. Moura
> Gustavo at mercury.chem.pitt.edu>
>
>
>
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Hi Gustavo,<br><br>Check out a paper by RJ Boyd and coworkers (don't have the exact reference at the moment). They published two papers demonstrating how one can Use Bader's Atoms-in-Molecules to assess group electronegativities. Good luck.
<br><br>Rob<br><br><div><span class="gmail_quote">On 8/3/07, <b class="gmail_sendername">Gustavo L.C. Moura gustavo]~[<a href="http://mercury.chem.pitt.edu">mercury.chem.pitt.edu</a></b> <<a href="mailto:owner-chemistry===ccl.net">
owner-chemistry===ccl.net</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>Sent to CCL by: "Gustavo L.C. Moura" [gustavo!^!mercury.chem.pitt.edu]
<br>Dear CCL readers,<br> I am looking for ways of computationally quantifying/estimating the<br>donor/acceptor strength of groups connected to larger molecules. I want to<br>correlate some spectral properties of these molecules with the
<br>donor/acceptor strength of these groups.<br> If the groups I am interested were only substituted benzenes, I could<br>rely on the Hammett sigma values. Because I am also interested in connecting<br>heterocyclic groups to my molecules, I need to find a computational way of
<br>quantifying/estimating the donor/acceptor strength of these groups. I am aware<br>of a property called absolute electronegativity (one half of the sum of the<br>ionization potential with the electroaffinity of the group), but this property
<br>is unable to differentiate between the different positions of the group (meta<br>or para substitution, for example).<br> Does anyone in the list have any suggestion or paper that could help me<br>with my problem?
<br> Sincerely yours,<br> Gustavo L.C. Moura<br> Gustavo at <a href="http://mercury.chem.pitt.edu">mercury.chem.pitt.edu</a><br><br><br><br<br<br<br<br><br>E-mail to subscribers:
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From owner-chemistry@ccl.net Mon Aug 6 14:04:01 2007
From: "Wai-To Chan chan###curl.gkcl.yorku.ca" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Quantifying/estimating donor/acceptor strength
Message-Id: <-34884-070806133823-3523-v6lGafrV6RatJ+nivftnTA**server.ccl.net>
X-Original-From: Wai-To Chan <chan##curl.gkcl.yorku.ca>
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Date: Mon, 6 Aug 2007 13:00:11 -0400 (EDT)
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Sent to CCL by: Wai-To Chan [chan]|[curl.gkcl.yorku.ca]
This paper reports a study of the correlation between
non-linear optical properties and donor-acceptor strenth.
Not sure if it is of relevance.
J phys chem A vol 101 pg 9773-9777 (1997) Sastre et al.
"Push-Pull Phthalocyanines: A Hammett Correlation between
the Cubic Hyperpolarizability and the Donor-Acceptor
Character of the Substituents"
Wai-To Chan
From owner-chemistry@ccl.net Mon Aug 6 20:46:00 2007
From: "Andrew D. Fant fant]![pobox.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Intel quad core processors
Message-Id: <-34885-070806201912-20208-DTtrD+KcA25SOtUczIMz/w^_^server.ccl.net>
X-Original-From: "Andrew D. Fant" <fant++pobox.com>
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Date: Mon, 06 Aug 2007 19:13:31 -0400
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Sent to CCL by: "Andrew D. Fant" [fant]^[pobox.com]
John McKelvey jmmckel**gmail.com wrote:
> Hello,
>
> Has anyone tried Intel quad core processors? Opinions?
>
> Thanks!
>
Hey John,
We're going to be getting one in my wife's new Mac any day now.
I'll be doing mostly MD on it, under both OS X and Linux, and I'll let
you know how it does.
Andy
From owner-chemistry@ccl.net Mon Aug 6 23:04:01 2007
From: "Yousef Sharifi ysharifi##gmail.com" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: Intel quad core processors
Message-Id: <-34886-070806214720-29330-vcTZEDKhWLqd55fr9YW1UQ:-:server.ccl.net>
X-Original-From: "Yousef Sharifi" <ysharifi]![gmail.com>
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Date: Mon, 6 Aug 2007 21:40:42 -0400
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Sent to CCL by: "Yousef Sharifi" [ysharifi===gmail.com]
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I have two quad core q6600 on Abit motherboard. Overclocked to 3.4 works
perfectly fine.
On 8/6/07, Andrew D. Fant fant]![pobox.com <owner-chemistry/a\ccl.net> wrote:
>
>
> Sent to CCL by: "Andrew D. Fant" [fant]^[pobox.com]
> John McKelvey jmmckel**gmail.com wrote:
> > Hello,
> >
> > Has anyone tried Intel quad core processors? Opinions?
> >
> > Thanks!
> >
>
> Hey John,
> We're going to be getting one in my wife's new Mac any day now.
> I'll be doing mostly MD on it, under both OS X and Linux, and I'll let
> you know how it does.
>
> Andy>
>
>
>
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I have two quad core q6600 on Abit motherboard. Overclocked to 3.4 works perfectly fine. <br><br><div><span class="gmail_quote">On 8/6/07, <b class="gmail_sendername">Andrew D. Fant fant]![<a href="http://pobox.com">pobox.com
</a></b> <<a href="mailto:owner-chemistry/a\ccl.net">owner-chemistry/a\ccl.net</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>Sent to CCL by: "Andrew D. Fant" [fant]^[<a href="http://pobox.com">pobox.com</a>]<br>John McKelvey jmmckel**<a href="http://gmail.com">gmail.com</a> wrote:<br>> Hello,<br>><br>> Has anyone tried Intel quad core processors? Opinions?
<br>><br>> Thanks!<br>><br><br>Hey John,<br> We're going to be getting one in my wife's new Mac any day now.<br>I'll be doing mostly MD on it, under both OS X and Linux, and I'll let<br>you know how it does.
<br><br>Andy<br><br><br><br<br<br<br<br><br>E-mail to subscribers: <a href="mailto:CHEMISTRY/a\ccl.net">CHEMISTRY/a\ccl.net</a> or use:<br> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message
</a><br><br>E-mail to administrators: <a href="mailto:CHEMISTRY-REQUEST/a\ccl.net">CHEMISTRY-REQUEST/a\ccl.net</a> or use<br> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message
</a><br><br>Subscribe/Unsubscribe:<br> <a href="http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br><br>Before posting, check wait time at: <a href="http://www.ccl.net">http://www.ccl.net
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From owner-chemistry@ccl.net Mon Aug 6 23:39:00 2007
From: "John W Daily john.daily+*+colorado.edu" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL: Intel quad core processors
Message-Id: <-34887-070806225610-5798-q7WCQBJchYjE5tu8ipngBA(!)server.ccl.net>
X-Original-From: John W Daily <john.daily=-=colorado.edu>
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Date: Mon, 6 Aug 2007 20:22:43 -0600
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Sent to CCL by: John W Daily [john.daily{=}colorado.edu]
John,
I have a MacPro dual Quad (i.e.8 processors) on which I run Amber and
some other parallelized software. I have not done comparisons with
any other machines, but for the price and ease of use it works great
for me. I use the Intel Fortran compiler.
John
On Aug 4, 2007, at 8:05 AM, John McKelvey jmmckel**gmail.com wrote:
> Hello,
>
> Has anyone tried Intel quad core processors? Opinions?
>
> Thanks!
>
> John McKelvey