NISCAIR Online Periodicals Repository

Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.47A [2008] >
IJC-A Vol.47A(06) [June 2008] >

Title: Vibrational spectroscopic studies supported by HF/DFT calculations of 2,4,6-triaminopyrimidine
Authors: Sundaraganesan, N
Joshua, B Dominic
Meganathan, C
Sebastian, S
Issue Date: Jun-2008
Publisher: CSIR
IPC CodeInt.Cl. ⁸ G01N21/35
Abstract: Laser Raman and Fourier transform infrared spectra of 2,4,6-triaminopyrimidine (2,4,6-TAP) have been recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, depolarization ratios, reduced masses are calculated by HF and density functional B3LYP method with the 6-31G(d,p) basis set. The scaled theoretical wave numbers show good agreement with the experimental values. The thermodynamic functions of the title compound have also been computed at HF/6-31G(d,p) and B3LYP/6-31G(d,p) levels of theory. Detailed interpretation of infrared and Raman spectra of 2,4,6-triaminopyrimidine is reported. The theoretical IR and Raman spectra of the title molecule have been constructed.
Page(s): 821-829
ISSN: 0376-4710
Source:IJC-A Vol.47A(06) [June 2008]

Files in This Item:

File Description SizeFormat
IJCA 47A(6) 821-829.pdf205.36 kBAdobe PDFView/Open
 Current Page Visits: 897 
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: 162781 since 01-Sep-2015  Last updated on 21-Jun-2016Webmaster: