CCL: electronic structure determination
- From: "Antzerina Krisilia"
- Subject: CCL: electronic structure determination
- Date: Thu, 29 Sep 2011 22:55:39 -0400
Sent to CCL by: "Antzerina Krisilia" [antz.kris|a|gmail.com]
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.