10 October 2019 1 425 Report

Hi guys,

I am doing NBO analysis of my system of interest and I m taking the highest value of E(2) from output file which supposed to give the strongest stabilization but I have few queries in this regard.

1. How this E2 value stabilize the system? what is the reason behind that?

2. Has the E2 value any maximum limit for consideration (as I m getting very high value like 332 kCal/mole)?

3. In one of the cases both donor and acceptor orbitals show antibonding type showing highest E2 value? Is it possible n how? In this case the orbital occupancy of donor orbital is also slightly greater than acceptor one, is it reliable?

Can anybody explain my queries?

thanks in advance

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