A Study OF the Electronic Structure of Azabenzen Molecules: by B3LYP-DFT Density Functional Calculation

Bashair Saleh Mahdi


In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molecule was a reference. Electronic properties of azabenzene molecules were investigated depending on the three parameters (B3LYP) density functional theory. The best geometry for all molecules were investigated using (6-31G**) basis sets. The total energies, energy gaps, ionization potentials, electron affinities by use adiabatic and koopman methods . Adding CN cluster atoms  in different position for the less Eg (pyridazine)molecular leads to decrease the energy gap in the second position comparison with the pyridazine molecular.

Full Text: PDF
Download the IISTE publication guideline!

To list your conference here. Please contact the administrator of this platform.

Paper submission email: APTA@iiste.org

ISSN (Paper)2224-719X ISSN (Online)2225-0638

Please add our address "contact@iiste.org" into your email contact list.

This journal follows ISO 9001 management standard and licensed under a Creative Commons Attribution 3.0 License.

Copyright © www.iiste.org