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(10) [October 2012] >


Title: FT-IR, FT-Raman and theoretical NBO, NLO and MESP analysis of 4-bromoveratrole by ab-initio HF and DFT methods
Authors: Arivazhagan, M
Kavitha, R
Keywords: FT-IR
FT-Raman
4BV
HF
DFT
NLO
NBO
Issue Date: Oct-2012
Publisher: NISCAIR-CSIR, India
Abstract: The Fourier Transform Infrared (FTIR) and FT-Raman spectra of 4-bromoveratrole (4BV) have been recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The experimental vibrational frequencies are compared with the wave numbers obtained theoretically by ab-initio HF and DFT-B3LYP gradient calculations employing the standard 6-311++G(d,p) basis set for the optimized geometry of 4BV. The values of the first-order hyperpolarizability (β) of the investigated molecule are computed using DFT quantum mechanical calculations. The calculation results also show that the molecule might have microscopic nonlinear optical (NLO) behaviour with non-zero values.NBO analysis has been carried out at DFT level. NBO study explains charge delocalization of the molecule. Mulliken’s net charges have been calculated and compared with the atomic natural charges.
Page(s): 709-718
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.50(10) [October 2012]

Files in This Item:

File Description SizeFormat
IJPAP 50(10) 709-718.pdf263.81 kBAdobe PDFView/Open
 Current Page Visits: 410 
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: 509522 since 06-Feb-2009  Last updated on 11-Apr-2014Webmaster: nopr@niscair.res.in