CCL:G: Determining Sigma and Pi (back bonding) contributions using

 Sent to CCL by: "Tian  Lu" [sobereva:+:sina.com]
 Hi,
 You may consider employing Charge Decomposition Analyais (CDA), which is a
 method very popular for analyzing interaction between transition metals and
 ligands in complexes, see J. Phys. Chem. 1995, 99, 9352-9362 for details and
 examples.
 Several programs support CDA, Multiwfn is one them and freely available at http://Multiwfn.codeplex.com. Some example of performing CDA
 is shown in Section 4.16 of its manual.
 Best wishes,
 Tian Lu
 Beijing Kein Research Center for Natural Sciences
 Beijing, P. R. China
 ----- Original Message -----
 > From: "Krati Joshi kjjulie.joshi_+_gmail.com"
 <owner-chemistry]~[ccl.net>
 To: "Lu, Tian " <sobereva]~[sina.com>
 Subject: CCL:G: Determining Sigma and Pi (back bonding) contributions using
 Gaussian 0
 Date: 2014-07-31 19:14
 Sent to CCL by: "Krati Joshi" [kjjulie.joshi-.-gmail.com]
 Dear All,
 I am working on some transition metal complexes with TPy ligand using gaussian
 09 (DFT/PBE). I want to know how to determine the contributions of sigma and pi
 bonding (pi back bonding). If anybody have any information (sites, article etc)
 regarding this, please write back to me. It will be of great help to me.
 Thanks and Regards
 Krati Joshi
 CSIR-Central Electrochemical Research Institute (CECRI)
 Karaikudi, Tamil Nadu
 INDIA
 Email: kjjulie.joshi-at-gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt