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

Parthasarathi, D.; Syed Ali Padusha, M.; Suganya, S.; Kumaradhas, P.; M. Sajith, Ayyiliath; Nibin Joy, Muthipeedika

doi:10.21608/ejchem.2021.88473.4256

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

Document Type : Original Article

Authors

¹ Post Graduate and Research Department of Chemistry, Jamal Mohamed College (Autonomous), Affiliated to Bharathidasan University, Tiruchirappalli, Tamilnadu,620 020, India

² Laboratory of X-Ray Crystallography and Computational Molecular biology, Department of Physics, Periyar University, Salem-636011, India

³ Ortin laboratories Pvt.Ltd, Malkapur Village, Choutuppal Mandal, Hyderabad, Telengana-508252, India

⁴ Innovation center for Chemical and Pharmaceutical Technologies, Institute of Chemical Technology, Ural Federal University, 19Mira Street, Yekaterinburg, Russia-620002

10.21608/ejchem.2021.88473.4256

Abstract

The title compound dihydropyridine was synthesized and the structure is established by FT-IR, 1H NMR, and 13C 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 the percentage of contributions has been computed through 2-D 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.

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