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Title: The weak intermolecular interactions in 2,6-Bis(4-Isopropylbenzylidene) Cyclohexanone : insights from crystallographic studies and semi-empirical quantum chemical calculations
Authors: Shalini, S.
Murthy, M. Srinivasa
Venugopala, Katharigatta Narayanaswamy 
Girija, C. R.
Venkatesha, T. V.
Jotani, M. M.
Keywords: Cyclohexanone;Semi-empirical method;Parametric molecular electrostatic potential;Charge transfer interaction
Issue Date: 2013
Publisher: KROS
Source: Shalini, S.; Girija, C.R.; Venkatesha, T.V.; Jotani, M.M.; Murthy M.S.; and Venugopala, K.N. 2013. 'The Weak Intermolecular Interactions in 2,6-Bis(4-Isopropylbenzylidene) Cyclohexanone: Insights from Crystallographic Studies and Semi-Empirical Quantum Chemical Calculations' Indian Journal of Advances in Chemical Science, 1(2): 88-93.
Journal: Indian journal of advances in chemical science (Online) ItemCrisRefDisplayStrategy.journals.deleted.icon
Abstract: In the molecular structure of 2,6-bis(4-isopropylbenzylidene) cyclohexanone, (I), the central cyclohexane ring adopts half-chair conformation quantified by ring puckering analysis and asymmetry parameters. The olefinic double bonds in the title compound have E-conformation. The conformational discrepancy between the experimental structure and theoretical one computed by AM1 semi-empirical method describes the role of short intramolecular C-H…O contacts and a weak C-H ……interaction in the solid state of a molecule. The parametric molecular electrostatic potential (PMEP) calculated by semi-empirical method also shows the involvement of oxygen atom in the short intramolecular C-H… O contacts in crystal packing. The intramolecular charge transfer resulting from HOMO-LUMO transition reflects the chemical activity of a molecule.
ISSN: 2320-0898
Appears in Collections:Research Publications (Applied Sciences)

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