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

Bishnoi, Abha ; Kumar, Roop ; Kumar Verma, Anil ; Parveen, Huda ; Fatma, Shaheen ; Shukla, Shraddha ; Devi, Poornima ; Afza, Nishat


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.


Antimicrobial activity; DFT approach; Correlation

Full Text: PDF (downloaded 1074 times)


  • There are currently no refbacks.
This abstract viewed 1429 times