From owner-chemistry@ccl.net Wed Nov 6 10:13:01 2013 From: "Jean-Pierre DJUKIC djukic:-:unistra.fr" To: CCL Subject: CCL: NBO calculation Message-Id: <-49305-131106094056-1998-8j6f3AxPC058lGFmHNEYEQ_-_server.ccl.net> X-Original-From: Jean-Pierre DJUKIC Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Wed, 06 Nov 2013 15:40:43 +0100 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre DJUKIC [djukic-x-unistra.fr] Dear Partha, What is your functional that served to optimize your geometry ? are you comparing a range of cmpds modeled with the same functional/basis set ? How does the N-H bond relate to the metal ? remote interaction ? have you checked the natural charge variation of your ligand upon "metalation"? You ask too many questions and give few details, it is difficult to answer. Best regards, JP Le 06/11/2013 10:45, partha kundu partha1kundu_-_gmail.com a écrit : > Dear All, > I have done NBO calculation of some molecule. It is showing the e- > occupancy of N-H bond to increase after some metal binding at some other > group close to it. However the bond length of N-H has seen to increase > which is counterintuitive. Similar trend I found for C-N bonds too.How > can I explain this? What are the other things I need to look for? > Thanks in advance. > > Partha -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr Jean-Pierre DJUKIC (Đukić) (DR CNRS) Adresse postale: Institut de Chimie de Strasbourg UMR 7177 CNRS / Université de Strasbourg 4, rue Blaise Pascal 67000 Strasbourg Cedex. me joindre: Institut Le bel, aile nord, 9ème étage, pièce 942b, tel: +33 (0)368851523 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Conseiller scientifique de l'Université de Strasbourg , secteur 2 http://www.researcherid.com/rid/E-1262-2013 ================================================================== a.k.a. F4HCV