NISCAIR Online Periodicals Repository

NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR)  >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.50A [2011] >
IJC-A Vol.50A(06) [June 2011] >


Title: FT-IR and FT-Raman spectral studies and DFT calculations of tautomeric forms of benzaldehyde-N(4)-phenylsemicarbazone
Authors: Siji, V L
Sudarsanakumar, M R
Suma, S
George, Abraham
Thomas, P V
Keywords: Theoretical chemistry
Vibrational spectroscopy
Raman spectroscopy
Density functional calculations
Hyperpolarizability
Semicarbazones
Issue Date: Jun-2011
Publisher: NISCAIR-CSIR, India
Abstract: The vibrational wave numbers of the keto and enol forms of benzaldehyde-N(4)-phenylsemicarbazone have been computed using B3LYP/6-311++G** level of theory and compared with experimental FT-IR and FT-Raman data. Optimized geometrical parameters of the title compound are in agreement with the reported structures. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies on non-linear optics. The extended π-electron delocalization over the semicarbazone moiety is responsible for the nonlinearity of the molecule.
Page(s): 793-797
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.50A(06) [June 2011]

Files in This Item:

File Description SizeFormat
IJCA 50A(6) 793-797.pdf267.4 kBAdobe PDFView/Open
 Current Page Visits: 526 
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: 558918 since 06-Feb-2009  Last updated on 30-Jul-2014Webmaster: nopr@niscair.res.in