alexa Molecular structure and vibrational spectra of 3-amino-5-hydroxypyrazole by density functional method.
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Theoretical and Computational Science

Author(s): Swaminathan J, Ramalingam M, Sundaraganesan N

Abstract Share this page

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. This article was published in Spectrochim Acta A Mol Biomol Spectrosc and referenced in Journal of Theoretical and Computational Science

Relevant Expert PPTs

Relevant Speaker PPTs

Recommended Conferences

Relevant Topics

Peer Reviewed Journals
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version