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Experimental and Theoretical Characterization of the Crystal Structure of 4,4-dimethoxy-1,1-biphenyl (4-DMB)

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Title Experimental and Theoretical Characterization of the Crystal Structure of 4,4-dimethoxy-1,1-biphenyl (4-DMB)
 
Creator Kumari, N
Yadav, A A
Sankpal, S A
Murugavel, S
Lakshmanan, D
Kant, R
 
Subject X-ray structure
Density functional theory
Hirshfeld surface
Molecular docking
 
Description 798-802
4,4-dimethoxy-1,1-biphenyl has been synthesized and its chemical structure has been characterized by various spectroscopic
techniques like FT-IR, 1H & 13C NMR, and SC-XRD methods. The structure reveals the existence of two C-H⋯π and a weak
π…π interaction which are primarily responsible for the stability of the crystal packing. A comparison of the X-ray structure &
its optimized data using DFT has been made. The frontier molecular orbital analysis (FMO) reveals an energy gap of 4.57 eV
and the molecular electrostatic potential map shows the charge distribution in the molecule. The two-dimensional fingerprint
maps as emanated from the Hirshfeld analysis demonstrates the presence of H…H, C…H and O…H interactions. The
molecular docking analysis has also been performed with tyrosinase (3NQ1).
 
Date 2023-09-21T05:33:09Z
2023-09-21T05:33:09Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62557
https://doi.org/10.56042/ijpap.v61i9.3099
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.61(09) [September 2023]