Hi Partha,
Metal complexation at a group close to N - H in= your molecule may lead to an increase in N-H bond length, this is not some= thing unexpected. But an increase in electron-occupancy at N-H is sort of c= ontrary. Perhaps you may want to check bond orders of N-H bond before and a= fter complexation. This should give you a better idea of what happened.
= Best regards.

Olasunkanmi Lukman Olawale

Current Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Osun State.

+234-0-80-52401564 Or +23= 4-0-80-67161091

On Wednesday, 6 November 2013, 17:29, Jea= n-Pierre DJUKIC djukic:-:unistra.fr <owner-chemistry!=!ccl.net> wrote:<= br>

Sent to CCL by: Jean= -Pierre DJUKIC [djukic-x-unistra.fr]
Dear Partha,

What is your fu= nctional that served to optimize your geometry ? are you
comparing a ra= nge of cmpds modeled with the same functional/basis set ?

How does t= he N-H bond relate to the metal ? remote interaction ?

have you chec= ked the natural charge variation of your ligand upon
"metalation"?
<= br>You ask too many questions and give few details, it is difficult to answ= er.

Best regards,

JP

Le 06/11/2013 10:45, partha kundu= partha1kundu_-_gmail.com a =C3=A9crit :
> Dear All,
> I have d= one NBO calculation of some molecule. It is showing the e-
> occupanc= y of N-H bond to increase after some metal binding at some other
> gr= oup close to it. However the bond length of N-H has seen to increase
> w= hich is counterintuitive. Similar trend I found for C-N bonds too.How
&g= t; can I explain this? What are the other things I need to look for?
>= ; Thanks in advance.
>
> Partha

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