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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 Code: Int.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
Appears in Collections:IJC-A Vol.47A(06) [June 2008]

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