Indian Journal of Pure and Applied Physics

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


Affiliations
1 Department of Physics, University of Jammu, Jammu Tawi, Jammu & Kashmir 180 006, India
2 Department of Chemistry, Shivaji University Kolhapur, Maharashtra 416 004, India
3 Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore, Tamil Nadu 632 002, India
4 Department of Physics, C. Abdul Hakeem College of Engineering and Technology, Melvisharam, Tamil Nadu 632 509, India
5 Department of Physics, University of Jammu, Jammu Tawi, Jammu & Kashmir 180 006,, India
 

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).

Keywords

X-ray structure; Density functional theory; Hirshfeld surface; Molecular docking.
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  • Experimental and Theoretical Characterization of the Crystal Structure of 4,4-dimethoxy-1,1-biphenyl (4-DMB)

Abstract Views: 87  |  PDF Views: 44

Authors

N. Kumari
Department of Physics, University of Jammu, Jammu Tawi, Jammu & Kashmir 180 006, India
A. A. Yadav
Department of Chemistry, Shivaji University Kolhapur, Maharashtra 416 004, India
S.A. Sankpal
Department of Chemistry, Shivaji University Kolhapur, Maharashtra 416 004, India
S. Murugavel
Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore, Tamil Nadu 632 002, India
D. Lakshmanan
Department of Physics, C. Abdul Hakeem College of Engineering and Technology, Melvisharam, Tamil Nadu 632 509, India
R. Kant
Department of Physics, University of Jammu, Jammu Tawi, Jammu & Kashmir 180 006,, India

Abstract


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).

Keywords


X-ray structure; Density functional theory; Hirshfeld surface; Molecular docking.

References