Group 13 and group 14 atom containing small hydrides were investigated by quantum chemical methods to characterize their possible nonclassical bridged isomers. A robust set of methods were used like NBO analysis, topological analysis of ELF, AIM theory, several bond indices (Mayer bond order, fuzzy atoms bond order, Wiberg bond index, atom-atom overlap weighted NAO bond order), and geometry. The hydrogen bridges can be interpreted by 2 electron - 3 center bonds in NBO analysis, trisynaptic X1-Hb-X2 valence cores in ELF, and two X-Hb bond critical points in AIM theory. The bond orders of the X-Hb bonds are always around half of that in a classical bond, and the sum of the bond orders for the two bridging bonds is always around one. Bonding interaction between the pillar X1-X 2 atoms exists in several cases, suggested by NBO analysis, ELF, the geometry and the bond orders. In the AIM picture, however, the X 1-X2 pillar bond or one of the X-Hb bridging bond is missing.
- Bond orders
- Bridged structures
- NBO analysis
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry