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“Synthesis, Spectral Characterisation, Theoretical Investigations and Nonlinear Optical Properties of Ethyl 4‐(3‐(1, 3‐dimethyl‐1H‐pyrazole‐5‐carboxamido)phenyl)‐1,2,3,4‐tetrahydro‐6‐methyl‐2‐oxopyrimidine‐5‐carboxylate”
Author(s) -
Adaikalaraj Chinnapan,
Manivarman Subramanian
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700942
Subject(s) - molecule , chemistry , carboxylate , hyperpolarizability , pyrazole , density functional theory , computational chemistry , homo/lumo , raman spectroscopy , molecular orbital , hydrogen bond , infrared , materials science , crystallography , stereochemistry , organic chemistry , physics , optics , polarizability
Newly synthesized nonlinear optical material is ethyl4‐(3‐(1,3‐dimethyl‐1H‐pyrazole‐5‐carboxamido)phenyl)‐1,2,3,4‐tetrahydro‐6‐methyl‐2‐oxopyrimidine‐5‐carboxylate (DMPC). It has been characterized experimentally by FT‐IR, FT‐Raman, 1 H and 13 C‐NMR spectrum and theoretically by DFT method using B3LYP/6‐31G(d,p) level of theory. A detailed interpretation of the vibrational spectrum was comparable with theoretical wavenumber using single scaling factor. The intra‐molecular charge transfers occurring in the molecule have been analyzed by donor‐acceptor interaction from natural bonding orbital analysis. The nonlinear optical activity of the compounds has been calculated, and found that the molecule is a good candidate of nonlinear material. The optical response and conduction nature of the title molecule have band gap of frontier edges were calculated by TD‐DFT calculation and these results studied with UV‐Visible spectrum. Especially the π‐π* bonding interactions were interested to study conjugative property of the molecule. Moreover, molecular electrostatic potential surface of DMPC are useful in investigating the stability and reactivity of the molecule