Journal ArticleDOI
Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one
TLDR
In this paper, C20H22ClNO3, [common name: 3-chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one] crystallizes in the P21/c space group with unit cell parameters a = 13.4020(11) A, b = 7.7888(5) A and c = 18.1721(14) AAbstract:
The title compound, C20H22ClNO3, [common name: 3-chloro-3-methyl-r(2),c(6)-bis(p-methoxyphenyl)piperidin-4-one] crystallizes in the P21/c space group with unit cell parameters a = 13.4020(11) A, b = 7.7888(5) A and c = 18.1721(14) A, β = 108.250(9)°, Z = 4. The central piperidin-4-one ring (N1/C1–C5), adopts a slightly distorted chair conformation and an equatorial orientation of all its substituents except for chlorine which is axially located. The dihedral angle between the mean planes of the two phenyl rings is 47.9(4)° and between the piperidin-4- one ring and pendant phenyl rings is 68.8(2)° (C6–C11) and 73.1(6)° (C13–C18), respectively. Crystal packing is stabilized by weak C–H⋯O intermolecular interactions forming chains along the b-axis. Additional weak Cg–π interactions between nearby phenyl rings are also observed. A comparison of these bond lengths and angles within the crystal with Density Functional Theory (DFT) geometry optimized calculations at the B3LYP/6-31+G (d) level has been determined. Hirshfeld surface analysis for determining the molecular shape and visually analyzing the intermolecular interactions in the crystal structure employing 3D molecular surface contours and 2D fingerprint plots gave enrichment ratios for H⋯H, O⋯H, Cl⋯H and C⋯H contacts compared to C–C, Cl⋯Cl and C⋯Cl contacts indicating a higher propensity for O–H interactions to form in this crystal. Electronic transitions have also been predicted by DFT Molecular Orbital calculations and compared to experimental absorption spectra. Molecular orbital diagrams provide visual representations of the top level molecular orbital surfaces in the compound.read more
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Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-2,6-Bis(4-Chlorophenyl)-3-Methylpiperidin-4-One
TL;DR: In this paper, the 3-chloro-2,6-bis (4-chlorophenyl)-3-methylpiperidin-4-one (CCMP) compound has been characterized by FT-IR, 1H-NMR, 13C-NMRI and single-crystal X-ray diffraction and the optimized geometric parameters and frequency values were theoretically calculated using DFT/B3LYP method with B3lyP/6-31+G(d,p) basis set.
Journal ArticleDOI
Synthesis, vibrational spectra, DFT calculations, Hirshfeld surface analysis and molecular docking study of 3-chloro-3-methyl-2,6-diphenylpiperidin-4-one.
TL;DR: A newly synthesized molecular complex 3-chloro-3-methyl-2,6-diphenylpiperidin-4-one [CMDP] crystallizes in the triclinic space group P1 and Hirshfeld surface analysis and fingerprint plots are supportive for determining the molecular shape and visually analyzing the intermolecular interactions in the crystal structure.
Journal ArticleDOI
Non covalent interactions and molecular docking studies on morphine compound
Abir Sagaama,Noureddine Issaoui,Omar M. Aldossary,Aleksandr S. Kazachenko,Aleksandr S. Kazachenko,Marek J. Wójcik +5 more
TL;DR: In this paper, the (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods and non-covalent interactions.
Journal ArticleDOI
Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
Arulraj Ramalingam,Sivakumar Sambandam,Mouna Medimagh,Omar M. Aldossary,Noureddine Issaoui,Marek J. Wójcik +5 more
TL;DR: In this article, experimental spectroscopic and theoretical methods as quantum chemical calculation were performed for 3-chloro-r(2),c(6)-bis(4-fluorophenyl)-3-methylpiperidin-4-one (abbreviated as CFMP).
Journal ArticleDOI
A “turn-on” Cr3+ ion probe based on non-luminescent metal–organic framework-new strategy to prepare a recovery probe
Pei-Pei Zhang,Bo Song,Zhong-Yi Li,Jian-Jun Zhang,Ai-Yun Ni,Jun Chen,Jun Ni,Shu-Qin Liu,Chunying Duan +8 more
TL;DR: In this article, a unique metal-organic framework of [Eu2L3(DMF)3]·2DMF·5H2O (1) that shows a luminescence recovery for the selective detection of Cr3+ ions in an aqueous solution with a calculated detection limit as low as 7.52 × 10−8 M.
References
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