Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 4. Transition Metals with π-Bonds

2001/11/01 by Timothy K. Firman, Clark R. Landis · 2 citations
Chemistry · Materials Science · #Crystallography and molecular interactions #Magnetism in coordination complexes #Inorganic Fluorides and Related Compounds

paper · doi:10.1021/ja002586v

openalex publication_date 2001/11/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/06/26

Abstract

We have developed a model for understanding the shapes of transition metal complexes containing multiple bonds. This model, which focuses on Lewis-like structures and the balance of forces arising from sigma- and pi-bond frameworks, provides a simple method for predicting the structures of transition metal complexes with pi-bonds. Potential energy expressions suitable for implementation in molecular mechanics computations have been derived from consideration of orbital hybridizations and coded into our UFF2-based molecular mechanics program, VALBOND. The VALBOND method correctly predicts the structures for a wide variety of experimentally and computationally characterized compounds containing metal-ligand multiple bonds.

Citations

• Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

Cited by

• Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions
• VALBOND [wikipedia]