Issue 36, 2013
From the journal:

Dalton Transactions

Different solvates of the dinuclear cyclometallated gold(i) complex [Au2(μ-2-C6H4AsMe2)2]: a computational study insight into solvent-effected optical properties†

Nedaossadat Mirzadeh,a   Daniel W. Drumm,*b   Jörg Wagler,c   Salvy P. Russob  and  Suresh Bhargava*a  

* Corresponding authors

a Centre for Advanced Materials & Industrial Chemistry, School of Applied Sciences, RMIT University, GPO Box 2476V, Melbourne, Victoria 3001, Australia
E-mail: suresh.bhargava@rmit.edu.au

b Chemical and Quantum Physics, School of Applied Sciences, RMIT University, GPO Box 2476V, Melbourne, Victoria 3001, Australia
E-mail: daniel.drumm@rmit.edu.au

c Institut für Anorganische Chemie, Technische Universität Bergakademie, Freiberg D-09596, Germany

Abstract

Two solvates of an arsena-aura-metallocyclic molecule, which, apart from the different solvents, have the same molecular stoichiometry, display different optical properties. We develop an ab initio model, benchmarked against X-ray diffraction experiment, to explore the possible causes of this change in behavior. We study the bonding and electronic properties of the crystals, their local environments, and consider possible effects of the solvents used for crystallization.

Graphical abstract: Different solvates of the dinuclear cyclometallated gold(i) complex [Au2(μ-2-C6H4AsMe2)2]: a computational study insight into solvent-effected optical properties

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Article information

DOI
https://doi.org/10.1039/C3DT50219H
Article type
Paper
Submitted
22 Jan 2013
Accepted
07 May 2013
First published
09 May 2013

Dalton Trans., 2013,42, 12883-12890

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Different solvates of the dinuclear cyclometallated gold(I) complex [Au2(μ-2-C6H4AsMe2)2]: a computational study insight into solvent-effected optical properties

N. Mirzadeh, D. W. Drumm, J. Wagler, S. P. Russo and S. Bhargava, Dalton Trans., 2013, 42, 12883 DOI: 10.1039/C3DT50219H

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