[(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study

Yeo, Chien Ing * and Tan, Sang Loon * and Kwong, Huey Chong * and Tiekink, Edward R. T. * (2020) [(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study. Acta Crystallographica Section E Crystallographic Communications, 76 (8). pp. 1284-1290. ISSN 2056-9890

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Official URL: http://doi.org/10.1107/S2056989020009469


The title phosphanegold(I) thiolate, C26H22AuFNOPS or [Au(C8H7FNOS)(C18H15P)], has the AuI centre coordinated by phosphane-P [2.2494 (8) A ˚ ] and thiolate-S [2.3007 (8) A ˚ ] atoms to define a close to linear geometry [P—Au—S = 176.10 (3)⁰]. The thiolate ligand is orientated so that the methoxy-O atom is directed towards the Au atom, forming an Au...O close contact of 2.986 (2) A ˚ . In the crystal, a variety of intermolecular contacts are discerned with fluorobenzene-C—H...O(methoxy) and phenyl-C—H...F interactions leading to dimeric aggregates. These are assembled into a three-dimensional architecture by phenyl-C—H...S(thiolate) and phenyl-C—H...π(fluorobenzene, phenyl) interactions. Accordingly, the analysis of the calculated Hirshfeld surface shows 30.8% of all contacts are of the type C...H/H...C but this is less than the H...H contacts, at 44.9%. Other significant contributions to the surface come from H...F/F...H [8.1%], H...S/S...H [6.9%] and H...O/ O...H [3.2%] contacts. Two major stabilization energies have contributions from the phenyl-C—H...π(fluorobenzene) and fluorobenzene-C— H...C(imine) interactions (-37.2 kcal mol-1), and from the fluorobenzene C—H...F and phenyl-C—H...O interactions (-34.9 kcal mol-1), the latter leading to the dimeric aggregate.

Item Type: Article
Uncontrolled Keywords: crystal structure; gold; thiocarbamate; Hirshfeld surface analysis; computational chemistry
Subjects: Q Science > QD Chemistry
Divisions: Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Crystalline Materials moved to SMLS wef 2021
Depositing User: Dr Janaki Sinnasamy
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Date Deposited: 20 Jul 2020 01:24
Last Modified: 12 Oct 2020 07:44
URI: http://eprints.sunway.edu.my/id/eprint/1330

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