Synthesis, crystal structure, DFT calculations and antimicrobial activity of 4-(4-Fluoro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

Abstract

The title compound was synthesized and confirmed by FT-IR, 1 H, 13 C NMR analysis. The molecular structure of the compound was precisely determined by Single Crystal X-ray Diffraction (SC-XRD) analysis. The crystalized compound shows P21/C & monoclinic crystal system with cell parameters a = 9.7768 (5), b = 7.4005(3) and c = 24.8099 (12), β=93.734(2)°.The structural and electronic properties of the compound were carried out by Density Functional Theory (DFT) calculations. The compound exhibited H-bonding between N1-H1A-----O1 with bond distance 2.98(7) A°).The energy gap Egap 4.53eV and Egap= 4.34eV for crystal and DFT method respectively. The molecular orbitals energies were studied through Highest Unoccupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. The softness and hardness of the molecule was studied through Global Chemical Reactivity Descriptors (GCRD). The electrophilic and nucleophilic characters were studied through Molecular Electrostatic Potential (MEP) studies. The antimicrobial studies were carried out by in-vitro method against 6 microorganisms.