An all-atom force field for metallocenes.
A new all-atom force field, for the molecular modeling of metallocenes was constructed. Quantum chemical calculations were performed to obtain several force field terms not yet defined in the literature. The remainder were transferred from the OPLS-AA/AMBER framework. The parametrization work included the obtention of geometrical parameters, torsion energy profiles, and distributions of atomic charges that blend smoothly with the OPLS-AA specification for a variety of organic molecular fragments. Validation was carried out by comparing simulated and experimental data for five different ferrocene derivatives in the crystalline phase. The present model can be regarded as a step toward a general force field for metallocenes, built in a systematic way, easily integrated with OPLS-AA, and transferable between different metal-ligand combinations.
Lopes
José N Canongia
JN
Centro de Química Estrutural, Instituto Superior Técnico, 1049-001 Lisbon, Portugal. jmlopes@ist.utl.pt
do Couto
P Cabral
PC
da Piedade
Manuel E Minas
ME