- Title
- Synthesis, characterisation and structure determination of 3-[(1Z)-{2-[bis({[(2-methylphenyl)methyl]sulfanyl})methylidene]hydrazin-1-ylidene}methyl]benzene-1,2-diol
- Creator
- Md Yusof, Enis Nadia; Tiekink, Edward R. T.; Jotani, Mukesh M.; Simone, Michela I.; Page, Alister J.; Begum, Thahira B. S. A.
- Relation
- Journal of Molecular Structure Vol. 1171, Issue 5 November 2018, p. 650-657
- Publisher Link
- http://dx.doi.org/10.1016/j.molstruc.2018.06.013
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2018
- Description
- 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-Csingle bondH…N(imine) and tolyl-Csingle bondH … π(tolyl) interactions; the importance of these contacts is indicated by a Hirshfeld surface analysis.
- Subject
- dithiocarbazate diester; single crystal X-ray diffraction analyses; DFT; 2,3-dihydroxybenzaldehyde
- Identifier
- http://hdl.handle.net/1959.13/1441326
- Identifier
- uon:41387
- Identifier
- ISSN:0022-2860
- Language
- eng
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