From owner-chemistry /at\ccl.net Fri Sep 30 08:52:01 2011
From: "Antzerina Krisilia antz.kris__gmail.com" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL: electronic structure determination
Message-Id: <-45558-110929225542-19085-p9s2dhnW2yWPK2g8Ztp2qA[-]server.ccl.net>
X-Original-From: "Antzerina  Krisilia" <antz.kris+/-gmail.com>
Date: Thu, 29 Sep 2011 22:55:39 -0400


Sent to CCL by: "Antzerina  Krisilia" [antz.kris|a|gmail.com]
Dear all:

I have one metal complex with redox active ligand. Now for the native state two configurations are possible M(II)-L(0) or M(I)-L(+). Anybody can Suggest which is the actual one or the major one? I have optimized the structure and calculated the single point energy and NBO.

Thanks in advanced.

Antzerina