CCL: Question about NBO



Hello Partha,

A transition metal has many unoccupied lone pairs, numbered from lp*(1) to lp*(n).
The easy way to find which hybrid orbital corresponds to an NBO is to visualize it, 
But, take care, first of all try to draw the Lewis structure, by using the list of NBOs,
because NBO method frequently gives crazy Lewis structures for transition metal 
compounds.

Hope this help you,

Sergio 
 
Prof. Dr. Sergio Emanuel Galembeck
Computational Quantum Chemistry Laboratory
Departamento de Química - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Ribeirao Preto-SP
Brasil

phone: +55(16)33153765


Em qui., 21 de mai. de 2020 às 12:42, Partha Sengupta anapspsmo++http://gmail.com">gmail.com <owner-chemistry*o*ccl.net> escreveu:
Sir, I found some lp* notation in NBO analysis. These are lp*(5), Lp*(6) and lp*(7) etc for a Cu comples. What is the meaning of the numbers in the paranthesis?  
P S Sengupta

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Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan