CCL: NBO calculation

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 something unexpected. But an increase in electron-occupancy at N-H is sort of contrary. Perhaps you may want to check bond orders of N-H bond before and after 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.
Nigeria.
+234-0-80-52401564 Or +234-0-80-67161091


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

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 Ãcrit :
> 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

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