Hydrogen and silyl bridges in group 13 and 14 atom containing molecules

Klára Tarcsay Petrov, T. Veszprémi

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2526-2541
Number of pages16
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number11
DOIs
Publication statusPublished - 2009

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Hydrogen
Atoms
Molecules
hydrogen
atoms
molecules
Geometry
geometry
Hydrides
Isomers
hydrides
critical point
isomers
valence
Electrons
nitrosyl hemoglobin
electrons
interactions

Keywords

  • AIM
  • Bond orders
  • Bridged structures
  • ELF
  • NBO analysis

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Cite this

Hydrogen and silyl bridges in group 13 and 14 atom containing molecules. / Petrov, Klára Tarcsay; Veszprémi, T.

In: International Journal of Quantum Chemistry, Vol. 109, No. 11, 2009, p. 2526-2541.

Research output: Contribution to journalArticle

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