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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.49 [2011] >
IJPAP Vol.49(11) [November 2011] >
| Title: | Molecular structure, vibrational spectra and NBO analysis on 1N-acetyl-3-(2, 4dichloro-5-fluoro-phenyl)-5-(p-methyl-phenyl)-2-pyrazoline using DFT method |
| Authors: | Rui-Zhou, Zhang
Xiao-Hong, Li
Xian-Zhou, Zhang |
| Keywords: | 1N-acetyl-3-(2,4-dichloro-5-fluoro-phenyl)-5-(p-methyl-phenyl)-2-pyrazoline
NBO analysis
DFT
Vibrational analysis |
| Issue Date: | Nov-2011 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | Quantum chemical calculations of molecular geometry, harmonic vibrational
frequencies and bonding features of
1N-acetyl-3-(2,4-dichloro-5-fluoro-phenyl)-5-(p-methyl-phenyl)-2-pyrazoline (C18H15Cl2FN2O) in the ground state have been carried out by using density
functional theory (DFT/B3LYP) method with 6-311++G** basis set. Theoretical
vibrational spectra of the title compound have been interpreted by means of
PEDs using MOLVIB program. The theoretical spectrograms for IR and Raman
spectra of the title compound have been constructed. Stability of the molecule arising from hyper conjugative
interactions and charge delocalization has been analyzed using natural bond
orbital (NBO) analysis. Natural bond orbital analysis shows that there exists
C-H…Cl hydrogen bond in the title compound, which is consistent with the
conclusion obtained by the analysis of molecular structure. The calculated HOMO
and LUMO energies show that charge transfer occurs within the molecule. |
| Page(s): | 731-739 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.49(11) [November 2011]
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