Enis Nadia Md Yusof, and Tiekink, Edward R. T. * and Jotani, Mukesh M. and Simone, Michela I and Page, Alister J and Ravoof, Thahira Begum S. A. (2018) Synthesis, characterisation and structure determination of 3-[(1Z)-{2-[bis({[(2-methylphenyl)methyl]sulfanyl})methylidene]hydrazin-1-ylidene}methyl]benzene-1,2-diol. Journal of Molecular Structure, 1171. pp. 650-657. ISSN 0022-2860
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Abstract
A light-yellow crystalline product (1), which was isolated after one week from the filtrate of the reaction between S-2-methylbenzyldithiocarbazate and 2,3-dihydroxybenzaldehyde, was characterised by single crystal X-ray diffraction, FTIR and NMR spectroscopic analyses. The experimental molecular structure of 1 has been established by X-ray crystallography and showed, to a first approximation, a planar C2N2S2 + dihydroxyphenyl region that has an almost orthogonal relationship to the rings of the pendant S-bound benzyl groups. This structure has been verified via density functional theory calculations using the B3LYP/6311G(d,p) level of theory. The molecular packing featured linear supramolecular chains along the b-axis sustained by tolyl-C–H…N(imine) and tolyl-C–H…π(tolyl) interactions; the importance of these contacts is indicated by a Hirshfeld surface analysis.
Item Type: | Article |
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Subjects: | Q Science > QD Chemistry |
Divisions: | Others > Non Sunway Academics |
Depositing User: | Dr Janaki Sinnasamy |
Related URLs: | |
Date Deposited: | 22 Jun 2018 04:08 |
Last Modified: | 07 Oct 2020 08:58 |
URI: | http://eprints.sunway.edu.my/id/eprint/847 |
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