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, A., Nibin Joy, M. (2022). 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. EKB Journal Management System, 65(2), 439-448. doi: 10.21608/ejchem.2021.88473.4256
D. Parthasarathi; M. Syed Ali Padusha; S. Suganya; P. Kumaradhas; Ayyiliath M. Sajith; Muthipeedika Nibin Joy. "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". EKB Journal Management System, 65, 2, 2022, 439-448. doi: 10.21608/ejchem.2021.88473.4256
Parthasarathi, D., Syed Ali Padusha, M., Suganya, S., Kumaradhas, P., M. Sajith, A., Nibin Joy, M. (2022). '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', EKB Journal Management System, 65(2), pp. 439-448. doi: 10.21608/ejchem.2021.88473.4256
Parthasarathi, D., Syed Ali Padusha, M., Suganya, S., Kumaradhas, P., M. Sajith, A., Nibin Joy, M. 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. EKB Journal Management System, 2022; 65(2): 439-448. 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

Egyptian Journal of Chemistry
Article 46, Volume 65, Issue 2, February 2022, Page 439-448  XML PDF (721.18 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.88473.4256
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Authors
D. Parthasarathiorcid 1; M. Syed Ali Padusha email orcid 1; S. Suganya2; P. Kumaradhas2; Ayyiliath M. Sajithorcid 3; Muthipeedika Nibin Joyorcid 4
1Post Graduate and Research Department of Chemistry, Jamal Mohamed College (Autonomous), Affiliated to Bharathidasan University, Tiruchirappalli, Tamilnadu,620 020, India
2Laboratory of X-Ray Crystallography and Computational Molecular biology, Department of Physics, Periyar University, Salem-636011, India
3Ortin laboratories Pvt.Ltd, Malkapur Village, Choutuppal Mandal, Hyderabad, Telengana-508252, India
4Innovation center for Chemical and Pharmaceutical Technologies, Institute of Chemical Technology, Ural Federal University, 19Mira Street, Yekaterinburg, Russia-620002
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.
Keywords
1; 4 Dihydro pyridine; SC-XRD; N-H-O interaction; Hirshfeld surfaces; DFT analysis
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