Synthesis, Characterization, Crystal structure of 4-(4-Bromo-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester: Hirshfeld surface analysis and DFT calculations

Abstract

The title compound dihydro-pyridine was synthesized and structure is established by FT-IR, 1 H NMR, and 13 C NMR spectral analysis. The SC-XRD analysis has been carried out for the determination of molecular structure and its disclosed that crystal relates to monoclinic crystal phase, P21/n1 space group and cell parameters are a= 10.2314(2), b = 7.5215(1), c = 24.5475(4), α = 90, β = 97.921(1)° γ = 90 with 0.34 x 0.33 x 0.30 crystal size. The crystal lattice exhibits inter-molecular H-bonding between N1-H1A-O1. Further inter contacts of the crystal lattice were determined by 3-D Hirshfeld surface (HSA) as well as percentage of contributions have been computed through 2D finger plot depiction. Moreover, bond length, bond angle and torsion angles have been correlated to respective output results of B3LYP/6-311++G(d,p). The electrophilic and nucleophilic characters have been studied through molecular electrostatic potential (MEP) analysis.