Classical versus Nonclassical Covalent Bonding Between the Metal Hydride Radicals MH and M′Hj (MH: HBe, HMg, HCa; M′Hj: Li, BeH, BH2, Na, MgH, AlH2, K, CaH, GaH2)

Autor: Eric Magnusson, Simon Petrie
Rok vydání: 2003
Předmět:
Zdroj: ChemInform. 34
ISSN: 1522-2667
0931-7597
DOI: 10.1002/chin.200345005
Popis: We report structures, bond strengths, and relative energies for all apparent minima on the B3LYP/6-311+G** potential energy surfaces of the main group compounds [MHj+1M‘] formed between the first three metal hydride radicals of group 2 (MH) and the first three metal hydride radicals of groups 1, 2, and 13 (M‘Hj). Relative energies and bond strengths at the G2(MP2)thaw level of theory, using the B3-LYP/6-311+G** optimized geometries, have also been obtained: the G2(MP2)thaw values conform closely to the B3-LYP results. Significant structural trends identified include the characterization of at least one competing “nonclassical” isomer for each of the 24 classical HM−M‘Hj structural formulas, an increasing preference for nonclassical rather than classical bonding as M is switched from Be to Mg to Ca, and an increased tendency toward stability of unorthodox structures as M‘ progresses from group 1 to 2 to 13. An exploration of the factors underpinning bond formation between M and M‘, focusing particularly o...
Databáze: OpenAIRE
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