Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/13298
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: <i style="mso-bidi-font-style:normal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family: "Times New Roman";mso-bidi-font-family:Mangal;mso-ansi-language:EN-US; mso-fareast-language:EN-US;mso-bidi-language:HI;mso-bidi-font-weight:bold">Ab-initio</span></i>
MP2
Density functional theory
Pyrazoline
FT-IR
HOMO
LUMO
Issue Date: Jan-2012
Publisher: NISCAIR-CSIR, India
Abstract: The compound &nbsp;2-[5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]phenol has been synthesized from chalcone. The molecular structure and vibrational spectra of the titled compound have been investigated by <i style="mso-bidi-font-style: normal">ab-initio </i>(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.
Description: 38-44
URI: http://hdl.handle.net/123456789/13298
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.50(01) [January 2012]

Files in This Item:
File Description SizeFormat 
IJPAP 50(1) 38-44.pdf206.89 kBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.