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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.50 [2012] >
IJPAP Vol.50(01) [January 2012] >
| Title: | Molecular structure and vibrational spectra of 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol |
| Authors: | Sawant, A B
Gill, C H
Nirwan, R S |
| Keywords: | Ab-initio
MP2
Density functional theory
Pyrazoline
FT-IR
HOMO
LUMO |
| Issue Date: | Jan-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The compound 2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
has been synthesized from chalcone. The molecular structure and vibrational
spectra of the titled compound have been investigated by ab-initio (RHF and MP2) and Density Functional Theory (DFT) methods
using different basis sets. Computed values have been analyzed and their
characterization was made with the help of Gauss View visualization program
utilizing the data obtained from the Gaussian 03 calculation. The difference
between the observed and scaled frequencies was small. The HOMO to LUMO
transition implies an electron density transfer. |
| Page(s): | 38-44 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.50(01) [January 2012]
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