Open AccessComputational and Spectral Discussion of Some Substituted Chalcone Derivatives
Publication year - 2021
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac126.71597176
Subject(s) - chalcone , natural bond orbital , computational chemistry , chemistry , antifungal , homo/lumo , carbon 13 nmr , fourier transform infrared spectroscopy , preprint , gaussian , stereochemistry , materials science , organic chemistry , molecule , physics , density functional theory , optics , medicine , dermatology , quantum mechanics
The substituted chalcone derivatives 1–7 have been synthesized, and spectroscopic characterization were done as done using the experimental FT-IR, UV-Vis, GC-MS, 1D NMR spectroscopy. The favored conformation of substituted chalcone 3 was predicted theoretically by geometry optimization structure selected geometrical parameters and molecular properties such as NBO, AIM, HOMO-LUMO, MEP surface, and atomic charges were derived from optimized structures. The 1H and 13C NMR spectral data had been additionally computed using the Gaussian-09 package and compared with the experimental values. The antibacterial and antifungal activity was derived by the disc diffusion method.