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Journal :   Research Journal of Pharmacy and Technology

Volume No. :   11

Issue No. :  10

Year :  2018

Pages :   4263-4266

ISSN Print :  0974-3618

ISSN Online :  0974-360X


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Energy Gap and Infrared Frequencies of Benzamide and Di-Chlorine Benzamide from Density Functional Calculations



Address:   Huda Bukheet Hassan
Physics Department, College of Education for Pure Sciences, University of Babylon/Iraq
*Corresponding Author
DOI No: 10.5958/0974-360X.2018.00781.3

ABSTRACT:
This work deals with electronic states and infrared spectra for benzamide and di-chlorine benzamide molecules from density functional theory calculations. The calculations are carried out using B3LYP/6-31G level of theory. The results showed the lowest unoccupied molecular orbital in all molecules are greater than the higher occupied molecular orbital, these structures need high energy to donating an electron. Para di-chlorine Benzamide molecule has the lowest energy gap. The vibrational modes of the molecule have been increased with increasing ofbonds with new peaks in low range of frequency were appear due to presence of amin subgroups in the molecule.
KEYWORDS:
Infrared Spectra, Benzamide, Di -Chlorine Benzamide.
Cite:
Huda Bukheet Hassan. Energy Gap and Infrared Frequencies of Benzamide and Di-Chlorine Benzamide from Density Functional Calculations. Research J. Pharm. and Tech 2018; 11(10): 4263-4266.
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