Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 3. Applications to Transition Metal Alkyls and Hydrides
| Autor: | Timothy K. Firman, Thomas Cleveland, Clark R. Landis |
|---|---|
| Rok vydání: | 1998 |
| Předmět: |
Valence (chemistry)
Chemistry Metal K-edge General Chemistry Biochemistry Molecular physics Bond order Catalysis Condensed Matter::Materials Science Modern valence bond theory Colloid and Surface Chemistry Chemical bond Chemical physics Condensed Matter::Strongly Correlated Electrons Valence bond theory Physics::Chemical Physics Valence electron Generalized valence bond |
| Zdroj: | Journal of the American Chemical Society. 120:2641-2649 |
| ISSN: | 1520-5126 0002-7863 |
| DOI: | 10.1021/ja9734859 |
| Popis: | Recently we reported a qualitative, valence bond derived model for describing the shapes of transition metal complexes, with a focus on metal hydrides and alkyls. This model, based on the concepts of hybridization and resonance, rationalizes the unusual and varied shapes of hydride and alkyl complexes with transition metals. This paper demonstrates the quantitative incorporation of these valence bond concepts into molecular mechanics algorithms. The resulting force field method (HV-VB) accurately describes the structures of alkyls and hydride complexes of the transition metals. For a wide variety of crystallographically characterized molecules, the HV-VB computations faithfully reproduce the observed structures. |
| Databáze: | OpenAIRE |
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