From owner-chemistry@ccl.net Mon Dec 28 07:54:01 2015 From: "Russell Johnson russell.johnson^^^nist.gov" To: CCL Subject: CCL: Trans azo benzene Message-Id: <-51947-151228065153-4068-9hPHMW+QA8/i/01J/WeMKw . server.ccl.net> X-Original-From: "Russell Johnson" 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 > > *To:* "Kairys, Visvaldas " > > *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 > 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 > >

A collegue of mine published some quantum and experimental w= > orks on this: 10.1039/C4CP00240G , 10.1021/jp405061b
> Best,

>

Alcides

>
A seg, 21/12/2015, 06:29,= > =C2=A0Visvaldas K. coyote_v2002=3D-=3Dyahoo.co= > m <owner- chemistry*ccl.ne= > t> escreveu:
gin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
=3D"color:#000;background-color:#fff;font-family:HelveticaNeue,Helvetica Ne= > ue,Helvetica,Arial,Lucida Grande,sans-serif;font-size:16px">
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.
= >
Best wishes,

Vis Kairys
iv>



= >
cida Grande,sans-serif;font-size:16px">
Neue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font- size:16px= > ">
pan style=3D"font-weight:bold">From: John McKelvey jmmckel^ ef=3D"http://gmail.com" target=3D"_blank">gmail.com <owner- chemistry= > ,+,ccl.net>
n style=3D"font-weight:bold">To: "Kairys, Visvaldas " = > <coyote_v2002,+,yahoo.com= > >
Sent: Sunday, = > December 20, 2015 7:54 PM
Subject:<= > /span> CCL: Trans azo benzene
>
eticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font- size= > :16px">
,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-size:16px"> iv style=3D"font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida= > Grande,sans-serif;font-size:16px">

v>
Henry,

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.

For the moment the= > issue is=C2=A0 constrained to computed geometries in vacuum, XRAY, and neu= > tron diffraction structures.

Best regards,

John<= > br>

=C2=A0

On Sun, Dec 20, = > 2015 at 4:20 AM, Rzepa, Henry S h.rzepa:: /imperial.ac.uk/" target=3D"_blank">imperial.ac.uk &l= > t; lank">owner-chemistry++ccl.net> wrote:
=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> > > > >
> John, >

>
>
Here is a possible answer:=C2=A0 .ch.imperial.ac.uk/rzepa/blog/?p=3D15141" target=3D"_blank">http://www.ch.i= > mperial.ac.uk/rzepa/blog/?p=3D15141=C2=A0=C2=A0(Sorry, it contains imag= > es which =C2=A0I would rather not post as attachments here).
>

>
>
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.
>

>
>
> >
>
>
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
> j= > mmckel-$-gmail.com
>
>
>
>
>
>
>
>
>
>
>
>
>
> >



--
<= > div>
John McKelvey
545 Legacy Pointe Dr
div>
>


> > > --001a11c313062403eb0527641005-- > >