NISCAIR Online Periodicals Repository

Research Journals >
Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.48 [2010] >
IJPAP Vol.48(01) [January 2010] >

Title: Molecular structure, vibrational spectroscopic and HOMO, LUMO studies of 4-nitroaniline by density functional method
Authors: Kavitha, E
Sundaraganesan, N
Sebastian, S
Keywords: Molecular structure
Vibrational spectroscopy
Density functional theory
FT-Raman spectra
Issue Date: Jan-2010
Publisher: CSIR
Abstract: Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 4-nitroaniline (4NA) were carried out by using Density functional theory (DFT /B3LYP/6-311++G(d,p)/ CC-pvdz / Aug-cc-Pvdz) method. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental X-ray data. The best level of theory in order to reproduce the experimental wavenumbers is B3LYP method with the 6-311++G(d,p) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared spectra of 4NA was also reported. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. The theoretical spectrogram for FTIR and FT-Raman spectra of the title molecule have been constructed.
Page(s): 20-30
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.48(01) [January 2010]

Files in This Item:

File Description SizeFormat
IJPAP 48(1) 20-30.pdf427.6 kBAdobe PDFView/Open
 Current Page Visits: 337 
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: 163640 since 01-Sep-2015  Last updated on 21-Jun-2016Webmaster: