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.

Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences Flemingovo nam 2 166 10 Prague 6 Czech Republic

References provided by Crossref.org

Phenyl-Substituted Thiaboranes─Linked 2D and 3D Aromatics as Noncovalent Organic Framework Materials

Boron-based octahedral dication experimentally detected: DFT surface confirms its availability

DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability

Chalcogen Bonding due to the Exo-Substitution of Icosahedral Dicarbaborane

Quantitative syntheses of permethylated closo-1,10-R2C2B8Me8 (R = H, Me) carboranes. Egg-shaped hydrocarbons on the Frontier between inorganic and organic chemistry