Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 3. Applications to Transition Metal Alkyls and Hydrides

1998/03/01 by Clark R. Landis, T.K. Cleveland, Timothy K. Firman · 5 citations
Chemistry · Biochemistry, Genetics and Molecular Biology · #Crystallography and molecular interactions #Protein Structure and Dynamics #Chemical Synthesis and Analysis

paper · doi:10.1021/ja9734859

openalex publication_date 1998/03/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/26

Abstract

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.

Citations

• Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 2. Applications to Hypervalent Molecules of the P-Block

Cited by

• Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence
• Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions
• The role of radial nodes of atomic orbitals for chemical bonding and the periodic table
• Octacarbonyl Ion Complexes of Actinides [An(CO)8]+/− (An=Th, U) and the Role of f Orbitals in Metal–Ligand Bonding
• VALBOND [wikipedia]