From owner-chemistry[ AT ]ccl.net Sun Dec 20 14:38:01 2015 From: "John Keller jwkeller(_)alaska.edu" To: CCL Subject: CCL: Trans azo benzene Message-Id: <-51940-151220143134-28998-/jnGhlt/9Yox/Zi1nxF3Mw]^[server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary=001a114999ca3d73e40527596be8 Date: Sun, 20 Dec 2015 10:31:28 -0900 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller*alaska.edu] --001a114999ca3d73e40527596be8 Content-Type: text/plain; charset=UTF-8 Dear CCL'ers, Don't forget about the CCCBDB (cccbdb.nist.gov). It contains experimental and computed (quantum mechanics) thermochemical data for a selected set of 1709 *gas-phase* atoms and small molecules. Molecules less than 9 heavy atoms and 20 or fewer total atoms are present. Azobenzene is too large, but aniline is in there, with geometries and energies computed with about 125 model chemistries. Also both E- and Z-azomethane. John Keller University of Alaska Fairbanks On Sun, Dec 20, 2015 at 8:54 AM, John McKelvey jmmckel^gmail.com < owner-chemistry]~[ccl.net> wrote: > 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 > --001a114999ca3d73e40527596be8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear CCL'ers,
Don't forget about the CCCBDB (<= a href=3D"http://cccbdb.nist.gov">cccbdb.nist.gov). It contains experim= ental and computed (quantum mechanics) thermochemical data for a selected s= et of=20 1709 gas-phase atoms and small molecules. Molecules less t= han 9 heavy atoms and 20 or fewer total atoms are present. Azobenzene is to= o large, but aniline is in there, with geometries and energies computed wit= h about 125 model chemistries. Also both E- and Z-azomethane.
Joh= n Keller
University of Alaska Fairbanks


On Sun, Dec 20, = 2015 at 8:54 AM, John McKelvey jmmckel^gmail.c= om <owner-chemistry]~[ccl.net> wrote:
Henry,

Thank for the torsion data in the graphs. Could you provide the color cod= e for the entries in the two graphs?=C2=A0 Info on substituted azobenzenes = is also relevant.

For the moment the issue is=C2=A0 constrained to= computed geometries in vacuum, XRAY, and neutron diffraction structures. <= br>
Best regards,

John

=C2=A0

On Sun, Dec 20, 2015 at 4:20 AM, Rzepa, Henry S h.rzep= a::imperial.ac.uk <= span dir=3D"ltr"><owner-chemistry++ccl.net> wrote:
John,

Here is a possible answer:=C2=A0http://www.ch.imperial.ac.uk/rze= pa/blog/?p=3D15141=C2=A0=C2=A0(Sorry, it contains images 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.

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




--
John McKelvey<= br>545 Legacy Pointe Dr
O'= Fallon, MO 63376
636-294-5203
jmmckel++gmail.com
<= /div>

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