Henry,

Thank for the tors= ion data in the graphs. Could you provide the color code 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.

Best re= gards,

John

=C2=A0

On Sun, Dec 20, 2015 a= t 4:20 AM, Rzepa, Henry S h.rzepa::imperi= al.ac.uk <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

O'Fallon, MO 63376
636-2= 94-5203
jmmckel-$-gmail.co= m

John McKelvey
545 Le= gacy Pointe Dr

O'Fallon, MO 63376
636-294-5203
jmmckel::gmail.com

--001a1135f304caeb5405275811e9-- From owner-chemistry@ccl.net Sun Dec 20 13:34:01 2015 From: "William F. Polik polik ~~ hope.edu" To: CCL Subject: CCL: WebMO iOS and Android App Released Message-Id: <-51939-151220132524-23361-xBcofD9mlksDMLX78CYRxQ{=}server.ccl.net> X-Original-From: "William F. Polik" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Sun, 20 Dec 2015 13:25:17 -0500 MIME-Version: 1.0 Sent to CCL by: "William F. Polik" [polik::hope.edu] WebMO has released a FREE iOS and Android app for smartphones and tablets. The WebMO app offers standalone computational chemistry abilities, web lookup of chemical properties and spectra, and an interface to WebMO servers. The WebMO app can be installed from the Google Playstore or Apple Appstore at: https://play.google.com/store/apps/details?id=net.webmo.android.moledit https://itunes.apple.com/us/app/webmo/id797898095?mt=8&ign-mpt=uo%3D4 The WebMO apps provide equivalent features including: * Standalone molecular editing, optimization, symmetry, and orbital calculations * Integrated web lookup of molecular properties, spectra, and data * Access to WebMO servers (Free, Pro, and Enterprise versions of WebMO 16 and higher) The WebMO app is ideal for use in chemistry courses for calculating and displaying: * VSEPR structures for General Chemistry * 3-D structures to replace model kits for Organic Chemistry * Chemical data and properties for Analytical Chemistry * Point group and symmetry elements for Inorganic Chemistry * Small proteins and biomolecules for Biochemistry * Molecular orbitals and vibrations for Physical Chemistry * WebMO calculations for undergraduate and graduate level Research The WebMO app is extremely easy to use. Build and edit molecules with an intuitive touch interface. Or simply import molecules by speaking their name into the microphone, e.g., "butane", "aspirin", "vancomycin"! Lookup molecular properties via a variety of popular web databases. Molecular mechanics optimization and Huckel orbital calculations are performed locally. Submit your molecule to state-of-the-art computational chemistry packages via an existing WebMO server. Wishing you and your students a happy holiday, The WebMO Team From owner-chemistry@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

O'Fallon, MO 63376
636-2= 94-5203
jmmckel-$-gmail.co= m

John McKelvey<= br>545 Legacy Pointe Dr

O'= Fallon, MO 63376
636-294-5203

jmmckel++gmail.com

<= /div>

--001a114999ca3d73e40527596be8-- From owner-chemistry@ccl.net Sun Dec 20 23:54:01 2015 From: "Visvaldas K. coyote_v2002=-=yahoo.com" To: CCL Subject: CCL: Trans azo benzene Message-Id: <-51941-151220235236-6563-7eLbUZAueechymmo1cTGpA[]server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="----=_Part_1589043_1151549911.1450673550521" Date: Mon, 21 Dec 2015 04:52:30 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002!=!yahoo.com] ------=_Part_1589043_1151549911.1450673550521 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 =20 From: John McKelvey jmmckel^gmail.com To: "Kairys, Visvaldas " =20 Sent: Sunday, December 20, 2015 7:54 PM Subject: CCL: Trans azo benzene =20 Henry, Thank for the torsion data in the graphs. Could you provide the color code = 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 vac= uum, XRAY, and neutron diffraction structures.=20 Best regards, John =C2=A0 On Sun, Dec 20, 2015 at 4:20 AM, Rzepa, Henry S h.rzepa::imperial.ac.uk wrote: John, Here is a possible answer:=C2=A0http://www.ch.imperial.ac.uk/rzepa/blog/?p= =3D15141=C2=A0=C2=A0(Sorry, it contains images which =C2=A0I would rather n= ot post as attachments here). Sadly, there is no generally accepted database of computed molecular geomet= ries, only for experimental structures. But =C2=A0I would add that an organ= isation 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 such repositories for metadata relating to azob= enzene and the computational methods, retrieve the coordinates, and establi= sh the required dihedral.=C2=A0 This is part of the aspects of =C2=A0RDM (R= esearch data management) about which there will be a two day session at the= =C2=A0ACS meeting in =C2=A0San Diego in March 2016.=C2=A0 Do come along if= you want 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 wrote: Hello, Could anyone comment on any recent calculated results on the planarity, or = lack thereof, of azobenzene? Thanks! John --=20 John McKelvey 545 Legacy Pointe DrO'Fallon, MO 63376 636-294-5203 jmmckel-$-gmail.com --=20 John McKelvey 545 Legacy Pointe DrO'Fallon, MO 63376 636-294-5203 jmmckel++gmail.com ------=_Part_1589043_1151549911.1450673550521 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

A qu= ick search on QCLDB showed a paper in Chem Phys Lett, 501, 379, but it's ge= ared towards adsorption on solids, I am not sure how useful it is.

Best wishes,

Vis Kairys
=

<= div id=3D"yui_3_16_0_1_1450673273502_2871" class=3D"qtdSeparateBR">

=

From: John McKelvey= jmmckel^gmail.com <owner-chemistry|,|ccl.net>
To: "Kairys, Visvaldas " <coyote_v20= 02|,|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, XRA= Y, and neutron diffraction structures.

Best regards,

<= /div>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.c= h.imperial.ac.uk/rzepa/blog/?p=3D15141 (Sorry, it contains i= mages which I would rather not post as attachments here).

Sadly, there is no generally accepted database of computed molecular g= eometries, 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 su= ch repositories for metadata relating to azobenzene and the computational m= ethods, 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 wa= nt to contribute suggestions for general solutions to questions such as &nb= sp;John posed here.

On 18 Dec 2015, at 21:06, John McKelvey jmmckel*gmail.com <owner-chemistry a ccl.net> wro= te:

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 McKel= vey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5203jmmckel++gmail.com

------=_Part_1589043_1151549911.1450673550521--