NISCAIR Online Periodicals Repository

NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR)  >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.50 [2012] >
IJPAP Vol.50(05) [May 2012] >


Title: Vibrational spectra, first hyperpolarizability, HOMO-LUMO analysis of 4-bromo 2-fluro anisole
Authors: Arivazhagan, M
Kandasamy, N K
Thilagavathi, G
Keywords: FTIR
FT-Raman
HF
B3LYP
4-bromo-2-fluoro anisole
Issue Date: May-2012
Publisher: NISCAIR-CSIR, India
Abstract: The FTIR and FT Raman spectra of 4-bromo-2-fluoro anisole (4B2FA) have been recorded in the regions 4000-400 and 3500-50 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 4B2FA have been obtained by ab-initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-311++G basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The calculated results also show that the 4-bromo-2-fluoro anisole (4B2FA) might have microscopic Non Linear Optical (NLO) behaviour with non-zero values. A detailed interpretation of the infrared and Raman spectra of 4B2FA is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energy gap shows that charge transfer occur within the molecule.
Page(s): 299-307
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.50(05) [May 2012]

Files in This Item:

File Description SizeFormat
IJPAP 50(5) 299-307.pdf189.25 kBAdobe PDFView/Open
 Current Page Visits: 606 
Recommend this item

 

National Knowledge Resources Consortium |  NISCAIR Website |  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 © 2012 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: 576456 since 06-Feb-2009  Last updated on 26-Aug-2014Webmaster: nopr@niscair.res.in