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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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