From owner-chemistry@ccl.net Sat Oct 17 06:32:01 2009 From: "shabbir Muhammad agri_chemist|*|yahoo.com" To: CCL Subject: CCL: Gas-phase acidities and stability Message-Id: <-40483-091017062924-21506-DpuOjxH2pCKBFTqt0Z8frQ(~)server.ccl.net> X-Original-From: "shabbir Muhammad" Date: Sat, 17 Oct 2009 06:29:20 -0400 Sent to CCL by: "shabbir Muhammad" [agri_chemist-*-yahoo.com] Hello, dear CCL users, I have calculated change of Optical properties between some Benzimidazole derived acids (HA) and their deprotonated anions (A-). To check the stability or existence of these deprotonated anions (A-) I have also calculated the Gas-phase acidities of benzimidazole acids (HA) which show comparably strong acidic values like the other similar acids. Now, can I connect these higher Gas-phase acidities to the stabilities of their deprotonated anions (A-)? Secondly, these Benzimidazole derived acids (HA) showed Negative values of free solvation energies { DeltaG (solv)} in different polar solvents. Any comment or ref about the connection b/t these parameters and stabilities of deprotonated anions (A-) wd be highly encouraging. Thanks shabbir From owner-chemistry@ccl.net Sat Oct 17 10:57:00 2009 From: "Pedro Silva pedros++ufp.edu.pt" To: CCL Subject: CCL: Excited state energies and optimizations in G03 Message-Id: <-40484-091017104105-23677-ZizFqZ3Ok+6bTy2GfJrhzQ|,|server.ccl.net> X-Original-From: Pedro Silva Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 17 Oct 2009 15:34:11 +0100 MIME-Version: 1.0 Sent to CCL by: Pedro Silva [pedros*ufp.edu.pt] For the lowest energy triplet, I would do: ************** #N B3LYP/6-311G(d,P) SCRF=(PCM,Solvent=Water) guess=mix Benzene vertical Triplet energy 0 3 ************** -- Pedro J. Silva Assistant Professor Universidade Fernando Pessoa Porto - Portugal http://www2.ufp.pt/~pedros/science/science.htm From owner-chemistry@ccl.net Sat Oct 17 12:39:00 2009 From: "Fabio P. Costa fabioparanho**gmail.com" To: CCL Subject: CCL: Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6!! Message-Id: <-40485-091017123215-10142-PdULFzC6YswvX2dF6WYsXw(a)server.ccl.net> X-Original-From: "Fabio P. Costa" Date: Sat, 17 Oct 2009 12:32:12 -0400 Sent to CCL by: "Fabio P. Costa" [fabioparanho=gmail.com] I'd like to performed a conformational analysis in order to investigate a chemical reaction when I've found this interesting paper: Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 Methods! http://jbcs.sbq.org.br/online/fpapers/09036SR.pdf Supplementary Material: :http://jbcs.sbq.org.br/online/fpapers/09036SI.pdf It shows that new semi-empirical methods are able to correctly reproduce DFT ones. It is really sound nice, I mean to able to obtain good results with a semi-empirical approach. What do you think about it? Best regards. Fabio Costa From owner-chemistry@ccl.net Sat Oct 17 14:24:01 2009 From: "=?ISO-8859-1?Q?Gon=E7alo_C=2E_Justino?= jgcj^-^fct.unl.pt" To: CCL Subject: CCL: Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6!! Message-Id: <-40486-091017135724-10379-YwbSwoNz+p7tZK2GBp8YPw+/-server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Gon=E7alo_C=2E_Justino?= Content-Type: multipart/alternative; boundary=0023545bd644bbf4ed0476253d90 Date: Sat, 17 Oct 2009 18:57:08 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Gon=E7alo_C=2E_Justino?= [jgcj() fct.unl.pt] --0023545bd644bbf4ed0476253d90 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable F=C3=A1bio, perhaps this may interest you: http://www.springerlink.com/content/u331xvm7772270h7/?p=3D39e3f790e9204c919= 81779218f011045=CF=80=3D0 cheers,Gon=C3=A7alo 2009/10/17 Fabio P. Costa fabioparanho**gmail.com > > Sent to CCL by: "Fabio P. Costa" [fabioparanho=3Dgmail.com] > I'd like to performed a conformational analysis in order to investigate a > chemical reaction when I've found this interesting paper: Conformational > Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 Methods! > > http://jbcs.sbq.org.br/online/fpapers/09036SR.pdf > Supplementary Material: :http://jbcs.sbq.org.br/online/fpapers/09036SI.pd= f > > It shows that new semi-empirical methods are able to correctly reproduce > DFT ones. It is really sound nice, I mean to able to obtain good results > with a semi-empirical approach. What do you think about it? > > > Best regards. > > Fabio Costa > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0023545bd644bbf4ed0476253d90 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
F=C3=A1bio,=C2=A0



cheers,
Gon=C3=A7alo

2009/10/17 Fabio P. Costa fabioparanho**gmail.com <owner-chemistry]_[ccl.net<= /a>>

Sent to CCL by: "Fabio P. Costa" [fabioparanho=3Dgmail.com]
I'd like to performed a conformational analysis in order to investigate= a chemical reaction when I've found this interesting paper: Conformati= onal Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 Methods!

http://jbcs.sbq.org.br/online/fpapers/09036SR.pdf
Supplementary Material: :http://jbcs.sbq.org.br/online/fpapers/09036SI= .pdf

It shows that new semi-empirical methods are able to correctly reproduce DF= T ones. It is really sound nice, I mean to able to obtain good results with= a semi-empirical approach. What do you think about it?


Best regards.

Fabio Costa



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