NISCAIR Online Periodicals Repository

Research Journals >
Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.50 [2012] >
IJPAP Vol.50(01) [January 2012] >

Title: FT-IR, FT-Raman, DFT structure, vibrational frequency analysis and Mulliken charges of 2-chlorophenylisothiocyanate
Authors: Murali, M K
Balachandranb, V
Keywords: CPIC
FT-Raman spectra
DFT calculation
Vibrational assignments
Mulliken charges
Issue Date: Jan-2012
Publisher: NISCAIR-CSIR, India
Abstract: The liquid phase FT-IR and FT-Raman spectra of 2-chlorophenylisothiocyanate (CPIC) have been recorded in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. The spectra have been interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculation based on the density functional theory (DFT) method using 6-31G(d,p ) and 6-311G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies have been analyzed and compared with theoretically predicted vibrational frequencies. The geometries obtained from DFT method are found to be in good agreement with the experimental data. The Mulliken atomic charges have been computed using DFT calculations. The effects of Cl and NCS on the geometry of benzene and its normal modes of vibrations have also been studied
Page(s): 19-25
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]

Files in This Item:

File Description SizeFormat
IJPAP 50(1) 19-25.pdf232.02 kBAdobe PDFView/Open
 Current Page Visits: 881 
Recommend this item


Online Submission of Articles |  NISCAIR Website |  National Knowledge Resources Consortium |  Contact us |  Feedback

Disclaimer: NISCAIR assumes no responsibility for the statements and opinions advanced by contributors. The editorial staff in its work of examining papers received for publication is helped, in an honorary capacity, by many distinguished engineers and scientists.

CC License Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India

Copyright © 2015 The Council of Scientific and Industrial Research, New Delhi. All rights reserved.

Powered by DSpace Copyright © 2002-2007 MIT and Hewlett-Packard | Compliant to OAI-PMH V 2.0

Home Page Total Visits: 163829 since 01-Sep-2015  Last updated on 21-Jun-2016Webmaster: