15th Iranian Physical Chemistry Conference , 2012-09-03

Title : ( AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method )

Authors: Mohammad Izadyar , Mostafa Gholizadeh , mohammad khavani ,
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Abstract

Natural population analysis was carried out for EDB. Negative characters for N and O atoms in the N-C-(H)•••O-I conjunction and positive character for H atom confirms the hydrogen bonding between two (three) molecules.

Keywords

, Natural Bond Orbital (NBO); HOMO, LUMO energy; DFT; EDB; Hydrogen; AIM