Molecular structure and vibrational spectra of 3-amino-5-hydroxypyrazole by density functional method.

J Swaminathan, M Ramalingam, N Sundaraganesan

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 71(5) , 1776-82, (2009)

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Abstract

In this work, we report a combined experimental and theoretical study on molecular and vibrational structure of 3-amino-5-hydroxypyrazole (3A5HP). The Fourier transform infrared and Fourier transform Raman spectra of 3A5HP were recorded in the solid phase. The molecular geometry and vibrational frequencies of 3A5HP in the ground state have been calculated by using the density functional method B3LYP with basis sets, 6-311++G(d,p), 6-311+G(3df,2p), 6-311+G(3df,2pd), CC-pVDZ, aug-CC-pVDZ and CC-pVTZ. The optimized geometrical parameters obtained by B3LYP show best agreement with the experimental values. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed.