CCL: Trans azo benzene
- From: "Russell Johnson"
<russell.johnson!=!nist.gov>
- Subject: CCL: Trans azo benzene
- Date: Mon, 28 Dec 2015 06:51:52 -0500
Sent to CCL by: "Russell Johnson" [russell.johnson^^^nist.gov]
The NIST Computational Comparison and Benchmark Database (CCCBDB)
(cccbdb.nist.gov) does have some calculated geometry results for trans
azobenzene in the latest release. No internal rotational calculations yet.
The path on the website to the calculations is: Calculated; Geometry;
Calculated geometry. Most of the results have all real frequencies,
indicating a minimum at the planar conformation.
Russ Johnson
> "Alcides Simao alsimao]|[gmail.com" wrote:
>
> Sent to CCL by: Alcides Simao [alsimao(!)gmail.com]
> --001a11c313062403eb0527641005
> Content-Type: text/plain; charset=UTF-8
>
> A collegue of mine published some quantum and experimental works on this:
> 10.1039/C4CP00240G , 10.1021/jp405061b
> Best,
>
> Alcides
>
> A seg, 21/12/2015, 06:29, Visvaldas K. coyote_v2002=-=yahoo.com <
> owner-chemistry*ccl.net> escreveu:
>
> > A quick search on QCLDB showed a paper in Chem Phys Lett, 501, 379,
but
> > it's geared towards adsorption on solids, I am not sure how useful it
is.
> >
> > Best wishes,
> >
> > Vis Kairys
> >
> >
> >
> > ------------------------------
> > *From:* John McKelvey jmmckel^gmail.com
<owner-chemistry,+,ccl.net>
> > *To:* "Kairys, Visvaldas " <coyote_v2002,+,yahoo.com>
> > *Sent:* Sunday, December 20, 2015 7:54 PM
> > *Subject:* CCL: Trans azo benzene
> >
> > Henry,
> >
> > Thank for the torsion data in the graphs. Could you provide the color
code
> > for the entries in the two graphs? Info on substituted azobenzenes is
also
> > relevant.
> >
> > For the moment the issue is constrained to computed geometries in
vacuum,
> > XRAY, and neutron diffraction structures.
> >
> > Best regards,
> >
> > John
> >
> >
> >
> > On Sun, Dec 20, 2015 at 4:20 AM, Rzepa, Henry S
h.rzepa::imperial.ac.uk
<
> > owner-chemistry++ccl.net> wrote:
> >
> > John,
> >
> > Here is a possible answer:
> > http://www.ch.imperial.ac.uk/rzepa/blog/?p=15141 (Sorry, it
contains
> > images which I would rather not post as attachments here).
> >
> > Sadly, there is no generally accepted database of computed molecular
> > geometries, only for experimental structures. But I would add that an
> > organisation called DataCite collects metadata about computed results
that
> > have been published in a data repository supporting DataCite, and it
> > should be possible to mine such repositories for metadata relating to
> > azobenzene and the computational methods, retrieve the coordinates,
and
> > establish the required dihedral. This is part of the aspects of RDM
> > (Research data management) about which there will be a two day session
at
> > the ACS meeting in San Diego in March 2016. Do come along if you
want to
> > contribute suggestions for general solutions to questions such as
John
> > posed here.
> >
> > On 18 Dec 2015, at 21:06, John McKelvey jmmckel*gmail.com <owner-
chemistry
> > a ccl.net> wrote:
> >
> > Hello,
> >
> > Could anyone comment on any recent calculated results on the
planarity,
or
> > lack thereof, of azobenzene?
> >
> > Thanks!
> >
> > John
> > --
> > John McKelvey
> > 545 Legacy Pointe Dr
> > O'Fallon, MO 63376
> > 636-294-5203
> > jmmckel-$-gmail.com
> >
> >
> >
> >
> >
> > --
> > John McKelvey
> > 545 Legacy Pointe Dr
> > O'Fallon, MO 63376
> > 636-294-5203
> > jmmckel++gmail.com
> >
> >
> >
>
> --001a11c313062403eb0527641005
> Content-Type: text/html; charset=UTF-8
> Content-Transfer-Encoding: quoted-printable
>
> <p dir=3D"ltr">A collegue of mine published some quantum
and experimental
w=
> orks on this: 10.1039/C4CP00240G , 10.1021/jp405061b<br>
> Best, </p>
> <p dir=3D"ltr">Alcides</p>
> <br><div class=3D"gmail_quote"><div
dir=3D"ltr">A seg, 21/12/2015,
06:29,=
> =C2=A0Visvaldas K. coyote_v2002=3D-=3D<a
href=3D"http://yahoo.com";>yahoo.co=
> m</a> <<a href=3D"mailto:owner-chemistry*ccl.net";>owner-
chemistry*ccl.ne=
> t</a>> escreveu:<br></div><blockquote
class=3D"gmail_quote"
style=3D"mar=
> gin:0 0 0 .8ex;border-left:1px #ccc
solid;padding-left:1ex"><div><div
style=
>
=3D"color:#000;background-color:#fff;font-family:HelveticaNeue,Helvetica
Ne=
> ue,Helvetica,Arial,Lucida
Grande,sans-serif;font-size:16px"><div>A quick
se=
> arch on QCLDB showed a paper in Chem Phys Lett, 501, 379, but it's
gear=
> ed towards adsorption on solids, I am not sure how useful it
is.</div>
<div>=
> <br></div><div>Best
wishes,</div><div><br></div><div>Vis
Kairys<br></div>
<d=
> iv><span></span></div><br>
<div><br><br></div><div
style=3D"display:block">=
> <div style=3D"font-family:HelveticaNeue,Helvetica
Neue,Helvetica,Arial,Lu=
> cida Grande,sans-serif;font-size:16px"> <div style=3D"font-
family:Helvetica=
> Neue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-
size:16px=
> "> <div dir=3D"ltr"> <font
face=3D"Arial" size=3D"2"> <hr
size=3D"1"> <b>
<s=
> pan style=3D"font-weight:bold">From:</span></b>
John McKelvey jmmckel^<a
hr=
> ef=3D"http://gmail.com";
target=3D"_blank">gmail.com</a> <owner-
chemistry=
> ,+,<a href=3D"http://ccl.net";
target=3D"_blank">ccl.net</a>><br> <b>
<spa=
> n style=3D"font-weight:bold">To:</span></b>
"Kairys, Visvaldas
" =
> <coyote_v2002,+,<a href=3D"http://yahoo.com";
target=3D"_blank">yahoo.com=
> </a>> <br> <b><span
style=3D"font-weight:bold">Sent:</span></b>
Sunday, =
> December 20, 2015 7:54 PM<br> <b><span style=3D"font-
weight:bold">Subject:<=
> /span></b> CCL: Trans azo benzene<br> </font>
</div></div></div></div>
</div=
> ></div><div><div
style=3D"color:#000;background-color:#fff;font-
family:Helv=
> eticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-
size=
> :16px"><div style=3D"display:block"><div
style=3D"font-
family:HelveticaNeue=
> ,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif;font-size:16px">
<d=
> iv style=3D"font-family:HelveticaNeue,Helvetica
Neue,Helvetica,Arial,Lucida=
> Grande,sans-serif;font-size:16px">
<div><br><div><div dir=3D"ltr"><div>
<di=
> v><div>Henry,<br><br></div><div>Thank for
the torsion data in the graphs.
C=
> ould you provide the color code for the entries in the two graphs?=C2=A0
In=
> fo on substituted azobenzenes is also relevant.</div><br>For
the moment
the=
> issue is=C2=A0 constrained to computed geometries in vacuum, XRAY, and
neu=
> tron diffraction structures. <br><br></div>Best
regards,<br><br>
</div>John<=
>
br><div><div><br>=C2=A0<br></div></div></div><div><br><div>On
Sun, Dec
20, =
> 2015 at 4:20 AM, Rzepa, Henry S h.rzepa::<a rel=3D"nofollow"
href=3D"http:/=
> /imperial.ac.uk/"
target=3D"_blank">imperial.ac.uk</a> <span
dir=3D"ltr">&l=
> t;<a rel=3D"nofollow" href=3D"mailto:owner-chemistry++ccl.net";
target=3D"_b=
> lank">owner-chemistry++ccl.net</a>></span>
wrote:<br><blockquote
style=
> =3D"margin:0 0 0 .8ex;border-left:1px #ccc
solid;padding-left:1ex">
>
>
>
> <div style=3D"word-wrap:break-word">
> John,
> <div><br>
> </div>
> <div>Here is a possible answer:=C2=A0<a rel=3D"nofollow"
href=3D"http://www=
> .ch.imperial.ac.uk/rzepa/blog/?p=3D15141"
target=3D"_blank">http://www.ch.i=
> mperial.ac.uk/rzepa/blog/?p=3D15141</a>=C2=A0=C2=A0(Sorry, it
contains
imag=
> es which =C2=A0I would rather not post as attachments here).</div>
> <div><br>
> </div>
> <div>Sadly, there is no generally accepted database of computed
molecular
g=
> eometries, only for experimental structures. But =C2=A0I would add that
an =
> organisation called =C2=A0DataCite collects metadata about computed
results=
> that have been published in a data
> repository supporting =C2=A0DataCite, and it should be possible to mine
su=
> ch repositories for metadata relating to azobenzene and the computational
m=
> ethods, retrieve the coordinates, and establish the required
dihedral.=C2=
> =A0 This is part of the aspects of =C2=A0RDM (Research
> data management) about which there will be a two day session at the
=C2=A0=
> ACS meeting in =C2=A0San Diego in March 2016.=C2=A0 Do come along if you
wa=
> nt to contribute suggestions for general solutions to questions such as
=C2=
> =A0John posed here.</div>
> <div><br>
> <div>
> <blockquote type=3D"cite">
> <div>On 18 Dec 2015, at 21:06, John McKelvey jmmckel*<a
rel=3D"nofollow"
hr=
> ef=3D"http://gmail.com/";
target=3D"_blank">gmail.com</a> <<a
rel=3D"nofo=
> llow" href=3D"mailto:owner-chemistry+a+ccl.net";
target=3D"_blank">owner-
che=
> mistry a ccl.net</a>> wrote:</div>
> <br>
> <div>
> <div dir=3D"ltr">Hello,<br>
> <br>
> Could anyone comment on any recent calculated results on the planarity,
or =
> lack thereof, of azobenzene?
> <br clear=3D"all">
> <div>
> <div><br>
> </div>
> <div>Thanks!<br>
> <br>
> </div>
> <div>John<span><font
color=3D"#888888"><br>
> </font></span></div><span><font
color=3D"#888888">
> <div>-- <br>
> <div>
> <div dir=3D"ltr">
> <div>
> <div dir=3D"ltr">
> <div>John McKelvey<br>
> 545 Legacy Pointe Dr</div>
> <div>O'Fallon, MO 63376<br>
> <a rel=3D"nofollow">636-294-5203</a><br>
> <a rel=3D"nofollow" href=3D"mailto:jmmckel-$-gmail.com";
target=3D"_blank">j=
> mmckel-$-gmail.com</a></div>
> </div>
> </div>
> </div>
> </div>
> </div>
> </font></span></div>
> </div>
> </div>
> </blockquote>
> </div>
> <br>
> </div>
> </div>
>
> </blockquote></div><br><br
clear=3D"all"><br>-- <br><div><div
dir=3D"ltr"><=
> div><div dir=3D"ltr"><div>John
McKelvey<br>545 Legacy Pointe Dr</div>
<div>O=
> 'Fallon, MO 63376<br>636-294-5203<br><a
rel=3D"nofollow"
href=3D"mailto=
> :jmmckel++gmail.com"
target=3D"_blank">jmmckel++gmail.com</a></div></div>
</=
> div></div></div>
> </div></div><br><br></div>
</div></div></div></div></div></blockquote>
</div=
> >
>
> --001a11c313062403eb0527641005--
>
>