Wydział Chemii

Emilia Makarewicz

Jan Lundell

Agnieszka J. Gordon

Sławomir Berski

2016

Journal of Molecular Modeling

22

119/1-119/11

10.1007/s00894-016-2970-8

Naukowa

Angielski

Artykuł

Electronic structure of the XeOF₂ molecule and its two complexes with HX (X= F, Cl, Br, I) molecules have been studied in the gas phase using quantum chemical topology methods: topological analysis of electron localization function (ELF), electron density, ρ(r), reduced gradient of electron density |RDG(r)| in real space, and symmetry adapted perturbation theory (SAPT) in the Hilbert space. The wave function has been approximated by the MP2 and DFT methods, using APF-D, B3LYP, M062X, and B2PLYP functionals, with the dispersion correction as proposed by Grimme (GD3). For the Xe-F and Xe=O bonds in the isolated XeOF₂ molecule, the bonding ELF-localization basins have not been observed. According to the ELF results, these interactions are not of covalent nature with shared electron density. There are two stable F₂OXe^…HF complexes. The first one is stabilized by the F-H^…F and Xe^…F interactions (type I) and the second by the F-H^…O hydrogen bond (type II). The SAPT analysis confirms the electrostatic term, E_elst ⁽¹⁾ and the induction energy, E_ind ⁽²⁾ to be the major contributors to stabilizing both types of complexes.

Electron localization function (ELF), Quantum chemical topology, SAPT, Noble gas complexes, xenon

CC-BY

http://dx.doi.org/10.1007/s00894-016-2970-8

http://link.springer.com