Open AccessExploration of Weak Interactions in Penta-Substituted Cyclohexanol: Crystal Structure and DFT study
Author(s) -
Sudipta Pathak,
AUTHOR_ID,
Shibashis Halder,
Malay Dolai,
Saugata Konar,
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AUTHOR_ID,
AUTHOR_ID
Publication year - 2021
Publication title -
journal of scientific enquiry
Language(s) - English
Resource type - Journals
ISSN - 2583-2352
DOI - 10.54280/21/01
Subject(s) - cyclohexanol , supramolecular chemistry , cyclohexane , molecule , weak interaction , crystallography , chemistry , crystal (programming language) , crystal structure , solvent , covalent bond , non covalent interactions , hydrogen bond , organic chemistry , catalysis , physics , quantum mechanics , computer science , programming language
During attempts to produce penta-substituted cyclohexanol involving weak interactions, we have crystallized A [where, A = (1S,2S,3R,4S,6S)-2,6-bis(4-bromrophenyl)-4-hydroxy-4-(pyridin- 2-yl)cyclohexane-1,3-diyl)-bis(pyridin-2-ylmethanone)] in DMF-water (1 : 1) solvent mixture with the P-1 space group. Interestingly, in this class of compound, weak interactions have not been explored elaborately in the literature. Herein, we have investigated various types of weak interactions like π · · · π interaction, C–H · · · π interaction, Br· · · Br interaction and H-bonding interaction. These types of non-covalent interactions attribute to the supramolecular framework in the crystal packing of the studied molecule. In addition, the composition of the organic molecule A is confirmed from Single crystal X-ray structure and then performed the theoretical geometry optimization (DFT study) on it.