Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2018 Vol: 10 Issue: 11

An Improved Study on Molecular Structure, Fundamental Vibrations and Optical Property of Novel Pyrimidine Derivative

Abstract

A new Biginelli compound was synthesized by multi component reaction method and it was characterized by FT-IR, FT-Raman and NMR spectral analysis. The molecular structure and optical property of the synthesized compound were analysed by theoretical method using DFT/B3LYP-6-31G(d,p) level of theory. The experimental wavenumbers supported by calculated wavenumber, most of the vibrations show good agreement with each other. The charge transfer interactions were analysed by frontier molecular orbitals. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound, from the results the studied compound have higher hyperpolarizability then standard urea. In addition to this, molecular electrostatic potential have been analysed to find the most reactive region in the studied compound.