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

Journal Article · Mon Dec 07 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4937228· OSTI ID:22494336

Breza, Martin ^[1]

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1. Department Physical Chemistry, Slovak Technical University, Radlinskeho 9, SK-81237 Bratislava (Slovakia)

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.

• OSTI ID: 22494336
• Journal Information: AIP Conference Proceedings, Vol. 1694, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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