Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111777
Title: 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
Authors: Parthasarathi, D.
Padusha, M. S. A.
Suganya, S.
Kumaradhas, P.
Sajith, A. M.
Joy, M. N.
Issue Date: 2022
Publisher: NIDOC (Nat.Inform.Document.Centre)
Egypts Presidential Specialized Council for Education and Scientific Research
Citation: 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 / D. Parthasarathi, M. S. A. Padusha, S. Suganya et al. // Egyptian Journal of Chemistry. — 2022. — Vol. 65. — Iss. 2. — P. 439-448.
Abstract: The title compound dihydro-pyridine was synthesized and 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 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. © 2020 NIODC. All rights reserved ©2022 National Information and Documentation Center (NIDOC).
Keywords: 1,4
DFT ANALYSIS
DIHYDRO PYRIDINE
HIRSHFELD SURFACES
N-H-O INTERACTION
SC-XRD
URI: http://hdl.handle.net/10995/111777
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85121456982
PURE ID: 29140828
ISSN: 0449-2285
metadata.dc.description.sponsorship: We record our sincere thanks to the (CIMF), Periyar University, Salem for providing the facilities for single crystal XRD analysis and SAIF-VIT for providing 1H, 13C NMR analysis. The authors also thanks to Jamal instrumentation facility (JIF), Post Graduate and Research Department of Chemistry, Jamal Mohamed College, Tiruchirappalli for providing necessary lab facilities.
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