NISCAIR Online Periodicals Repository

Research Journals >
Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.47 [2009] >
IJPAP Vol.47(08) [August 2009] >

Title: Computational studies on the structure and vibrational spectra of 2-hydroxy-5-methyl-3-nitropyridine
Authors: Singh, Hari Ji
Srivastava, Priyanka
Keywords: Vibrational analysis
Normal mode frequencies
Infrared spectra
Issue Date: Aug-2009
Publisher: CSIR
Abstract: The molecular structure and vibrational spectra of 2-hydroxy-5-methyl-3-nitropyridine have been investigated by Hartree-Fock and Density Functional Theory (DFT) using standard B3LYP functional and 6-311G(d) and 6-311G(3d,2p) basis sets. The results of the calculations are applied to simulate infrared spectra of the title compound which showed good agreement with the experimentally determined data. It has been found that both methods yield consistent data for the geometric parameters but DFT with a basis set of 6-311G(3d,2p) yielded vibrational frequencies much closer to the experimental data. Computed values at DFT(B3LYP)/6-311G(3d,2p) have been analyzed and their characterization was made with the help of Gaussview visualization program utilizing the data obtained from the Gaussian 03 calculation. A few of the discrepancies observed between the experimental and computed data of vibrational frequencies and their assignments have also been discussed.
Page(s): 557-562
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.47(08) [August 2009]

Files in This Item:

File Description SizeFormat
IJPAP 47(8) 557-562.pdf191.34 kBAdobe PDFView/Open
 Current Page Visits: 913 
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: 163117 since 01-Sep-2015  Last updated on 21-Jun-2016Webmaster: