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Title: QTAIM studies of [Li(DMSO){sub n}]{sup +} and [Al(DMSO){sub n}]{sup 3+}

Geometry optimization of [Li(DMSO){sub n}]{sup +} and [Al(DMSO){sub n}]{sup 3+} complexes with n = 1 - 6 in DMSO (dimethyl sulfoxide, (CH{sub 3}){sub 2}SO) solutions is performed using DFT treatment with B3LYP hybrid functional and cc-pVDZ basis sets. Solvent effects are approximated within Integral Equation Formalism Polarisable Continuum Model. Electron structure of individual model systems is investigated in terms of Quantum Theory of Atoms-in-Molecule topological analysis of electron density. Metal-DMSO bonding through oxygen atom is preferred. The most probable coordination numbers n = 4 for Li{sup +} and n = 6 for Al{sup 3+} complexes with DMSO are concluded.
Authors:
 [1]
  1. Department Physical Chemistry, Slovak Technical University, Radlinskeho 9, SK-81237 Bratislava (Slovakia)
Publication Date:
OSTI Identifier:
22494336
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1694; Journal Issue: 1; Conference: TIM14 physics conference on physics without frontiers, Timisoara (Romania), 20-22 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALUMINIUM IONS; APPROXIMATIONS; ATOMS; BONDING; COMPLEXES; COORDINATION NUMBER; DMSO; ELECTRON DENSITY; ELECTRONIC STRUCTURE; GEOMETRY; INTEGRAL EQUATIONS; LITHIUM IONS; METALS; MOLECULES; OPTIMIZATION; OXYGEN