From owner-chemistry@ccl.net Mon Oct 10 08:24:00 2011 From: "Sergio Manzetti sergio.manzetti a gmail.com" To: CCL Subject: CCL:G: Unstable Epoxide group Message-Id: <-45609-111010082313-15686-POE+HMywT4oVjPdm1VBwFw#server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary=20cf307c9b26790f4804aef0da73 Date: Mon, 10 Oct 2011 14:23:07 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti{=}gmail.com] --20cf307c9b26790f4804aef0da73 Content-Type: text/plain; charset=ISO-8859-1 Dear CCL, I have tried to calculate in Gaussian the properties of the benzo[a]pyrene epoxide diol form. The calculation, with the 6-311*+G basis set show a spontaneous conversion into a carbonyl form after 19 steps. The oxygen of the epoxide group draws the electrons so strongly from the benzene that at a few steps, the penta-coordinated carbons are found. This drawing of electrons stabilizies itself to a carbonyl. Is it possible that the 6-311+*G basis set is inappropriate to calculate the effects of an epoxide on a diol benzene-group ? Best wishes Sergio --20cf307c9b26790f4804aef0da73 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCL, I have tried to calculate in Gaussian the properties of the benzo= [a]pyrene epoxide diol form. The calculation, with the 6-311*+G basis set s= how a spontaneous conversion into a carbonyl form after 19 steps. The oxyge= n of the epoxide group draws the electrons so strongly from the benzene tha= t at a few steps, the penta-coordinated carbons are found. This drawing of = electrons stabilizies itself to a carbonyl.

Is it possible that the 6-311+*G basis set is inappropriate to calculat= e the effects of an epoxide on a diol benzene-group ?

Best wishes
Sergio
--20cf307c9b26790f4804aef0da73-- From owner-chemistry@ccl.net Mon Oct 10 10:57:01 2011 From: "Thomas Steinbrecher thomas.steinbrecher=-=kit.edu" To: CCL Subject: CCL: Frontiers in Biomolecular Simulation - Heraeus conference, Jan. 2012 Message-Id: <-45610-111010104112-24524-x+6Rmy6ORdbaFLdSqYo6OQ[A]server.ccl.net> X-Original-From: "Thomas Steinbrecher" Date: Mon, 10 Oct 2011 10:41:09 -0400 Sent to CCL by: "Thomas Steinbrecher" [thomas.steinbrecher.:.kit.edu] Dear CCLers, we are proud to announce the 495. Wilhelm und Else Heraeus-Seminar "Frontiers in Biomolecular Simulation" to take place on Jan. 22.-25. 2012 at the Physikzentrum Bad Honnef in Germany. The conference is sponsored by the Heraeus-Foundation, Germany's premier private organisation for the advancement of physics. The conference will deal with the topics of Coarse Grained Models and Methods, Simulating Membranes and Membrane Proteins, Large Scale Quantum Processes and Multiscale and Large Scale Biomolecular Simulation. We are happy to announce that more than 20 distinguished international speakers are committed to make this an intimate, highly productive meeting. Please refer to: http://www.rz.uni-karlsruhe.de/~cd186/ for more information. At the moment, we are encouraging scientists to apply for ca. 30 attendee slots at the meeting which will be filled until Oct. 30th. The conference is free to attend and includes food&lodging, participants only have to cover their own travel costs. We expect slots to fill up very quickly, so please register early. We especially encourage junior group leaders and scientists beginning work in the field of Biomolecular Simulation to attend and present posters on their recent work. Kind Regards, Dr. Thomas Steinbrecher also on behalf of my Co-organizers: Marcus Elstner, Rainer Boeckmann and Christine Peter From owner-chemistry@ccl.net Mon Oct 10 14:57:00 2011 From: "Gustavo L.C. Moura gustavo.moura%%ufpe.br" To: CCL Subject: CCL: Predicting the Electronic Spectrum of 1,3-butadiene Message-Id: <-45611-111010145544-25815-rBOA9gHi1Cm6lbpm2wlSjQ[#]server.ccl.net> X-Original-From: "Gustavo L.C. Moura" Date: Mon, 10 Oct 2011 14:55:42 -0400 Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura!A!ufpe.br] Dear CCL Readers, As one step of a larger project, I have calculated the excitation energy for the first singlet excited state of 1,3-butadiene using the SORCI technique with the TZV(2D,2P)++ basis set. The result I got was 6.37eV (~195nm). In the article M. Schreiber, M. R. Silva-Junior, S. P. a Sauer, and W. Thiel, Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3., The Journal of Chemical Physics, vol. 128, no. 13, p. 134110, Apr. 2008, it is quoted that the best theoretical estimate from ab initio calculation for this excitation is 6.18eV. Therefore, my calculated result is reasonably close to the best theoretical estimate. However, the experimental gas phase value for this transition is 217nm (~5.7eV), as can be seen from http://www.atmosphere.mpg.de/spektrum_image3.php?subkat=Dienes&kat=Alkenes%2Cdienes%2Bradicals&file=CH2%3DCHCH%3DCH2_218-333K_lin.JPG Therefore, both my result and the best ab initio estimate are not close to the experimental result. In the article M. R. Silva-Junior, M. Schreiber, S. P. a Sauer, and W. Thiel, Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction., The Journal of Chemical Physics, vol. 129, no. 10, p. 104103, Sep. 2008, it is quoted a value of 5.74eV from B3LYP calculations for the first singlet excited state of 1,3-butadiene. Is the 1,3-butadiene a known problematic molecule for spectroscopy? How can both my calculation and the best theoretical estimate be so far from experiment? How can DFT results be so close to the experimental result? So far, with the exception of the 1,3-butadiene molecule, all my SORCI calculations are very close to the experimental ones. Sincerely yours, Gustavo L.C. Moura From owner-chemistry@ccl.net Mon Oct 10 18:07:01 2011 From: "John McKelvey jmmckel^^gmail.com" To: CCL Subject: CCL: Predicting the Electronic Spectrum of 1,3-butadiene Message-Id: <-45612-111010180548-16494-46TsBtbBTvsGzHr6xM2k9g!A!server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=bcaec520f1bdce2b2c04aef8fd4c Date: Mon, 10 Oct 2011 18:05:40 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel**gmail.com] --bcaec520f1bdce2b2c04aef8fd4c Content-Type: text/plain; charset=ISO-8859-1 I found that a "google" of "rydberg butadiene tddft" gave some interesting papers... John McKelvey On Mon, Oct 10, 2011 at 2:55 PM, Gustavo L.C. Moura gustavo.moura%%ufpe.br < owner-chemistry###ccl.net> wrote: > > Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura!A!ufpe.br] > Dear CCL Readers, > As one step of a larger project, I have calculated the excitation > energy for the first singlet excited state of 1,3-butadiene using the SORCI > technique with the TZV(2D,2P)++ basis set. The result I got was 6.37eV > (~195nm). In the article M. Schreiber, M. R. Silva-Junior, S. P. a Sauer, > and W. Thiel, Benchmarks for electronically excited states: CASPT2, CC2, > CCSD, and CC3., The Journal of Chemical Physics, vol. 128, no. 13, p. > 134110, Apr. 2008, it is quoted that the best theoretical estimate from ab > initio calculation for this excitation is 6.18eV. Therefore, my calculated > result is reasonably close to the best theoretical estimate. However, the > experimental gas phase value for this transition is 217nm (~5.7eV), as can > be seen from > > > http://www.atmosphere.mpg.de/spektrum_image3.php?subkat=Dienes&kat=Alkenes%2Cdienes%2Bradicals&file=CH2%3DCHCH%3DCH2_218-333K_lin.JPG > > Therefore, both my result and the best ab initio estimate are not close to > the experimental result. In the article M. R. Silva-Junior, M. Schreiber, S. > P. a Sauer, and W. Thiel, Benchmarks for electronically excited states: > time-dependent density functional theory and density functional theory based > multireference configuration interaction., The Journal of Chemical Physics, > vol. 129, no. 10, p. 104103, Sep. 2008, it is quoted a value of 5.74eV from > B3LYP calculations for the first singlet excited state of 1,3-butadiene. > Is the 1,3-butadiene a known problematic molecule for spectroscopy? > How can both my calculation and the best theoretical estimate be so far from > experiment? How can DFT results be so close to the experimental result? > So far, with the exception of the 1,3-butadiene molecule, all my > SORCI calculations are very close to the experimental ones. > Sincerely yours, > Gustavo L.C. Moura> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel###gmail.com --bcaec520f1bdce2b2c04aef8fd4c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I found that a "google" of "rydberg butadiene tddft" ga= ve some interesting papers...

John McKelvey

On Mon, Oct 10, 2011 at 2:55 PM, Gustavo L.C. Moura gustavo.mour= a%%ufpe.br <owner-chemistry###ccl.net> wrot= e:

Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura!A!ufpe.br]
Dear CCL Readers,
=A0 =A0 =A0 =A0As one step of a larger project, I have calculated the exci= tation energy for the first singlet excited state of 1,3-butadiene using th= e SORCI technique with the TZV(2D,2P)++ basis set. The result I got was 6.3= 7eV (~195nm). In the article M. Schreiber, M. R. Silva-Junior, S. P. a Saue= r, and W. Thiel, Benchmarks for electronically excited states: CASPT2, CC2,= CCSD, and CC3., The Journal of Chemical Physics, vol. 128, no. 13, p. 1341= 10, Apr. 2008, it is quoted that the best theoretical estimate from ab init= io calculation for this excitation is 6.18eV. Therefore, my calculated resu= lt is reasonably close to the best theoretical estimate. However, the exper= imental gas phase value for this transition is 217nm (~5.7eV), as can be se= en from

http://www.atmosphere.mpg.de/spektrum_image3.ph= p?subkat=3DDienes&kat=3DAlkenes%2Cdienes%2Bradicals&file=3DCH2%3DCH= CH%3DCH2_218-333K_lin.JPG

Therefore, both my result and the best ab initio estimate are not close to = the experimental result. In the article M. R. Silva-Junior, M. Schreiber, S= . P. a Sauer, and W. Thiel, Benchmarks for electronically excited states: t= ime-dependent density functional theory and density functional theory based= multireference configuration interaction., The Journal of Chemical Physics= , vol. 129, no. 10, p. 104103, Sep. 2008, it is quoted a value of 5.74eV fr= om B3LYP calculations for the first singlet excited state of 1,3-butadiene.=
=A0 =A0 =A0 =A0Is the 1,3-butadiene a known problematic molecule for spect= roscopy? How can both my calculation and the best theoretical estimate be s= o far from experiment? How can DFT results be so close to the experimental = result?
=A0 =A0 =A0 =A0So far, with the exception of the 1,3-butadiene molecule, a= ll my SORCI calculations are very close to the experimental ones.
=A0 =A0 =A0 =A0Sincerely yours,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Gustavo L.C. Moura



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--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel###gmail.com
--bcaec520f1bdce2b2c04aef8fd4c--