All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.

Abstract

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

Author(s): Hassan HB

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 of bonds with new peaks in low range of frequency were appear due to presence of amin subgroups in the molecule.


Share this       
Google Scholar citation report
Citations : 9398

International Journal of Chemical Sciences received 9398 citations as per Google Scholar report

Indexed In

  • Google Scholar
  • Open J Gate
  • China National Knowledge Infrastructure (CNKI)
  • Cosmos IF
  • Geneva Foundation for Medical Education and Research
  • ICMJE

View More