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
@inproceedings{paperid:1029509,
author = {Izadyar, Mohammad and Gholizadeh, Mostafa and Khavani, Mohammad},
title = {AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method},
booktitle = {15th Iranian Physical Chemistry Conference},
year = {2012},
location = {Tehran, IRAN},
keywords = {Natural Bond Orbital (NBO); HOMO-LUMO energy; DFT; EDB; Hydrogen; AIM},
}
%0 Conference Proceedings
%T AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method
%A Izadyar, Mohammad
%A Gholizadeh, Mostafa
%A Khavani, Mohammad
%J 15th Iranian Physical Chemistry Conference
%D 2012
