From chemistry-request@www.ccl.net Sun Oct 18 07:04:42 1998 Received: from cacr.ioc.ac.ru (cacr.ioc.ac.ru [193.233.3.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA25376 Sun, 18 Oct 1998 07:03:52 -0400 (EDT) Received: from cacr.ioc.ac.ru (nmr-v [193.233.3.213]) by cacr.ioc.ac.ru (8.8.8/EM.SRV.10.8) with ESMTP id PAA08419 for ; Sun, 18 Oct 1998 15:17:37 +0400 (MSD) Message-ID: <362A65B6.766BCA@cacr.ioc.ac.ru> Date: Sun, 18 Oct 1998 15:03:34 -0700 From: val Reply-To: val@cacr.ioc.ac.ru Organization: IOC X-Mailer: Mozilla 4.04 [en] (Win16; I) MIME-Version: 1.0 To: CCL_post Subject: PCM for TM - SUMMARY(very short) Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 8bit Dear CCL'ers, A week ago I sent a question concerning literature references on PCM solvation model usage for transition metal complexes. I got one replay from Miquel Solà . Thanks Miquel! The original request and a reply are given below. It seems, on the moment PCM method has not been widely tested for TM cases. Is it so? Nevertheless, further references and comments are welcome. regards, Valentin. *********************** original question ****************** Date: Mon, 12 Oct 1998 11:39:26 -0700 From: val To: CCL_post Subject: CCL:PCM for TM Dear CCL'ers, I am looking for the examples of PCM solvation model usage for energy and geometry corrections in the case of transition metal (TM) complexes. Particularly, platinum complexes are of most interest, however, any other TM references are also very welcome. Thanks! sincerely, Valentin. PS Of course, a summary of the replies (if any) will be made. +++++++++++++++++++++++++++ replay +++++++++++++++++++++++++++ Date: Wed, 14 Oct 1998 10:28:13 +0200 From: "Miquel Solà" To: val@cacr.ioc.ac.ru Subject: PCM for TM Dear Valentin, For an example of solvent effects (included with the PCM model) on the last step of the hydrogenation of CO2 catalyzed by Rh complexes take a look at: C.S. Pomelli et al. Organometallics 17 (1998) 3164-3168 Sincerely, Miquel -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Dr. Miquel Sola Institut de Quimica Computacional Universitat de Girona Campus Montilivi 17071 Girona, CATALONIA (Spain) Voice +34.972.41.83.65 FAX +34.972.41.83.56 World Wide Web: http://iqc.udg.es/~miquel/mike.html e-mail: miquel@iqc.udg.es -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ end ==================================================================== , , , , Valentin P. Ananikov |\\\\ ////| /////| NMR Group | \\\|/// | ///// | ND Zelinsky Institute of Organic Chemistry | |~~~| | |~~~| | Leninsky Prospect 47 | |===| | |===| | Moscow 117913 | | | | | | | Russia | | A | | | Z | | \ | | / | | / e-mail: val@cacr.ioc.ac.ru \|===|/ |===|/ http://nmr.ioc.ac.ru/Staff/AnanikovVP/ '---' '---' Fax +7 (095)1355328 Phone +7 (095)9383536 ====================================================================