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

0489616 - ÚOCHB 2019 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GA17-08045S
Institucionální podpora: RVO:61388963 ; RVO:61388980
Klíčová slova: quantum chemical calculations * phase electron diffraction * ab initio calculations
Obor OECD: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impakt faktor: 3.567, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0283999