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Title: 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
Authors: Kumar, Roop
Verma, Anil Kumar
Parveen, Huda
Fatma, Shaheen
Shukla, Shraddha
Devi, Poornima
Afza, Nishat
Bishnoi, Abha
Keywords: Antimicrobial activity;DFT approach;Correlation
Issue Date: Feb-2019
Publisher: NISCAIR-CSIR, India
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.
Page(s): 132-143
ISSN: 0975-0959 (Online); 0301-1208 (Print)
Appears in Collections:IJPAP Vol.57(02) [February 2019]

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