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: | Simon Petrie, Eric Magnusson |
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| Rok vydání: | 2003 |
| Předmět: | |
| Zdroj: | The Journal of Physical Chemistry A. 107:6882-6890 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp0351526 |
| 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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