Abstract
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.
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