Abstrato

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

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.