NDLI: Synthesis, structure and theoretical investigation into a homoleptic tris(dithiolene) tungsten.

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Synthesis, structure and theoretical investigation into a homoleptic tris(dithiolene) tungsten.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Daik, Rusli Arifin, Khuzaimah Minggu, Lorna Jeffery Kassim, Mohammad B. Daud, Wan Ramli Wan Yamin, Bohari M.
Description	Country affiliation: Malaysia Author Affiliation: Arifin K ( Fuel Cell Institute, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia.); Minggu LJ ( Fuel Cell Institute, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia.); Daud WR ( Fuel Cell Institute, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia); Yamin BM ( School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia.); Daik R ( School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia.); Kassim MB ( Fuel Cell Institute, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia)
Abstract	A new homoleptic dithiolene tungsten complex, tris-{1,2-bis(3,5-dimethoxyphenyl)-1,2-ethylenodithiolene-S,S'}tungsten, was successfully synthesized via a reaction of the thiophosphate ester and sodium tungstate. The thiophosphate ester was prepared from 3,5-dimethoxybenzaldehyde via benzoin condensation to produce the intermediate 1,2-bis-(3,5-dimethoxyphenyl)-2-hydroxy-ethanone compound, followed by a reaction of the intermediate with phosphorus pentasulfide. FTIR, UV-Vis spectroscopy, 1H NMR and 13C NMR and elemental analysis confirmed the product as tris{1,2-bis-(3,5-dimethoxyphenyl)-1,2-ethylenodithiolene-S,S'}tungsten with the molecular formula of C54H54O12S6W. Crystals of the product adopted a monoclinic system with space group of P2(1)/n, where a=12.756(2) Å, b=21.560(3) Å, c=24.980(4) Å and ß=103.998(3)°. Three thioester ligands were attached to the tungsten as bidentate chelates to form a distorted octahedral geometry. Density functional theory calculations were performed to investigate the molecular properties in a generalized-gradient approximation framework system using Perdew-Burke-Ernzerhof functions and a double numeric plus polarization basis set. The HOMO was concentrated on the phenyl ligands, while the LUMO was found along the W(S2C2)3 rings. The theoretical optical properties showed a slight blue shift in several low dielectric solvents. The solvatochromism effect was insignificant for high polar solvents.
ISSN	13861425
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume Number	120
e-ISSN	18733557
Language	English
Publisher	Elsevier
Publisher Date	2014-01-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Organometallic Compounds Chemistry Sulfur Compounds Tungsten Crystallography, X-ray Models, Molecular Chemical Synthesis Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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