Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
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Abstract
Synthesis, spectroscopic characterizations and quantum chemical computational studies of 6-fluoro-N-(4-substitutedbenzylidene)-1H-indazol-3- amine
Author(s): N. Santhi and B. PrabhakaranIn the present investigation five number of Schiff base derivatives was synthesized and characterized by FT-IR, and spectra. To identify the stable structure of the molecule meticulous conformational analysis was performed. The optimized geometrical parameters obtained by DFT calculations using B3LYP/6-31G(d,p) level method. The calculated HOMO and LUMO energies show that the charge transfers occur with in the molecule. Mulliken charges were also calculated using B3LYP/6-31G(d,p) level method. Besides, molecular electrostatic potential (MEP) were performed by the DFT method.
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