A comparative study of novel chalcone derivative by X-ray and quantum chemical calculations (Ab-initio and DFT): Experimental and theoretical approach

ABSTRACT

A novel bio-organic molecule, 3-(3-chloro-4-methoxy-phenyl)-1-(4,5-dimethoxy-2-methyl phenyl) prop-2-en-1-one (I), has been synthesized and characterized by FTIR, ¹H, and ¹³C NMR. To understand the role of solvents, UV-vis absorption, and fluorescence study has been carried out using different solvents. The single-crystal X-ray diffraction technique has been studied to confirm the three dimensional structure of the compound and the hydrogen bond interactions involved in the stability of the structure. The ab-initio and density functional theory (DFT) are used to optimize the molecular structure. The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, frontier molecular orbitals and Mullikan charge distributions are carried out by using RHF and B3LYP methods. The synthesized compound has been screened for its antimicrobial and antifungal activities against different panel of organisms.

Keywords:

• Chalcones
• UV-visible & fluorescence
• Single crystal X-ray diffractions
• Ab-initio & DFT calculations
• Antimicrobial & Antifungal activities

Acknowledgments

We are thankful to DST, New Delhi, for providing the single-crystal X-ray diffractometer (Kappa Apex –II) under FIST facility at Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India. We are also grateful to DSA, New Delhi for Fluorescence spectrophotometer at Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India. Sahaj Gandhi is also thankful to UGC, New Delhi, for the financial support (RFSMS) to carry out the research work.