A systematic examination of classical and multi-center bonding in heteroborane clusters

0489616 - ÚOCHB 2019 RIV GB eng J - Journal Article
Melichar, Petr - Hnyk, Drahomír - Fanfrlík, Jindřich
A systematic examination of classical and multi-center bonding in heteroborane clusters.
Physical Chemistry Chemical Physics. Roč. 20, č. 7 (2018), s. 4666-4675. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA17-08045S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : quantum chemical calculations * phase electron diffraction * ab initio calculations
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 3.567, year: 2018
http://pubs.rsc.org/en/content/articlehtml/2018/cp/c7cp07422k

This paper presents a systematic study of multicenter and classical bonding on a broad series of experimentally known heteroboranes covering closo, nido, arachno and hypho types of cages with incorporated tetrel, pnictogen or chalcogen heterovertices up to the third-row elements. The nature of bonding is studied using a novel quantum-chemical tool, the intrinsic atomic/bond orbital (IAO/IBO) approach, which provides a direct connection between quantum chemistry and chemical concepts. We also discuss how the computed IBO properties are related to molecular observables such as interatomic distances, molecular electrostatic potential surfaces and dipole moments.
Permanent Link: http://hdl.handle.net/11104/0283999