Molecular structure, spectral analysis and antimicrobial activity of (E)-2-amino-8-benzylidene-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile through DFT and AIM approach

Abstract

4H-pyran, (E)-2-amino-8-benzylidene-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (BCC) has been synthesised and characterized with the aid of various spectroscopic techniques, viz., ¹H–NMR, ¹³C-NMR, FT-IR, UV-Visible, etc. The correlation of experimental and theoretical data of structural and vibrational studies of compound has also been explored by DFT approach using B3LYP and CAM-B3LYP/6-31G (d, p) basis sets. Biological evaluation reveals that the assayed compound exhibits excellent antibacterial and antifungal activity.