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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.50 [2012] >
IJPAP Vol.50(10) [October 2012] >
| Title: | Molecular structure, vibrational spectra and theoretical NBO, HOMO-LUMO analysis of N-benzoyl glycine by DFT and ab-initio HF methods |
| Authors: | Rui-Zhou, Zhang
Xiao-Hong, Li
Xian-Zhou, Zhang |
| Keywords: | N-benzoyl glycine
Vibrational spectra
HF ab-initio calculation
DFT
NBO analysis |
| Issue Date: | Oct-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The vibrational
frequencies of N-benzoyl glycine in the ground state have been calculated using
density functional method (B3LYP) by using 6-311++G(d,p) basis set. Theoretical vibrational spectra have been interpreted by means of
potential energy distribution (PEDs) using MOLVIB program. The equilibrium
geometry and the thermodynamic functions of the title compound have been
performed at HF/6-31G(d,p)/6-311++G(d,p)
and B3LYP/6-31G(d,p)/
6-311++G(d,p) levels of theory. A detailed interpretation of the infrared
spectra is reported. The theoretical spectrograms for IR and Raman spectra have
been constructed. The natural bond orbital analysis has
been carried out to explain the charge transfer or delocalization of charge due
to the intra-molecular interactions. Energies of the highest occupied molecular
orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been
predicted.
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| Page(s): | 719-726 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.50(10) [October 2012]
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