Experimental (FT-IR, FT-Raman and UV-Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3,5-dicarboxylate

Article ID	Journal	Published Year	Pages	File Type
1409593	Journal of Molecular Structure	2012	12 Pages	PDF

Abstract

âº Vibrational spectra of diethyl 1H-pyrazole-3,5-dicarboxylate. âº The vibrational frequencies are calculated using density functional theory. âº The natural bond orbital (NBO) analysis has been carried out. âº The electronic absorption properties were studied. âº The NLO and thermodynamic properties are calculated theoretically.

Keywords

NBO FT-Raman DFT HOMO and LUMO FT-IR

Related Topics

Physical Sciences and Engineering Chemistry Organic Chemistry

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Experimental (FT-IR, FT-Raman and UV-Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3,5-dicarboxylate

Authors

N. Udaya Sri, Kadali Chaitanya, M.V.S. Prasad, V. Veeraiah, A. Veeraiah,