From owner-chemistry@ccl.net Thu Mar 26 10:11:01 2009 From: "Andreas Klamt klamt|-|cosmologic.de" To: CCL Subject: CCL:G: HEPES Solvent Specification Message-Id: <-38937-090326100022-12863-ad+1GNE3jQhWx4rW1xOZcQ/a\server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 26 Mar 2009 15:00:07 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt%cosmologic.de] Dear Ibrahim, you will never be able to model such a complicated solvent with so many different rather specific interactions by an SCRF model, even if you knew epsilon and density. COSMO-RS would be able to do that at least partially , treating solute and solvent on the same quantum chemical level, followed by a statistical thermodynamics of interacting surfaces. For further info see our website or read my papers on COSMO-RS. Best regards Andreas M. A. A. Ibrahim m.ibrahim1982(_)yahoo.com schrieb: > Sent to CCL by: "M. A. A. Ibrahim" [m.ibrahim1982-*-yahoo.com] > Dear CCLers > I am going to do some calculations on a reation happened in HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, Organic Buffer) using SCRF and this solvent is not specified in Gaussian. So, I have to specifiy it. The problem is that I searched for its parametes (Dielectric constant, solvent radius and solvent density) and unfortunately I couldn't find any data. I have searched in some physical properties books and databases. > Is there anybody can support me by HEPES's properties or direct me to a useful database or book? > Thanks in advance. > M. Ibrahim> > > > > -- -------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt[-]cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------- Please note our COSMO-RS Symposium in 2009 (For details see: http://www.cosmologic.de/Symposium/symposium.html)