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

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

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

2012

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

The vibrational and electronic spectra of diethyl 1H-pyrazole-3,5-dicarboxylate (DE1H35DC) are reported and discussed. In this work the structural properties and vibrational frequencies of diethyl 1H-pyrazole-3,5-dicarboxylate have been investigated extensively using density functional theory (DFT) employing B3LYP exchange correlation with the normal basis level 6-31G(d,p). The first hyperpolarizabilities and electric dipole moments of the said molecule have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analysis has been carried out. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.

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