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Article
Open AccessBeyond Continuum Solvent Models in Computational Homogeneous Catalysis
In homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must be considered in the computational modeling. The most common approach to include solvent effects in quantum mechan...
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Article
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
Conformational diversity is an often neglected aspect in computational studies of transition metal complexes, even when relatively large systems are involved. The importance of conformational searches is illus...
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Article
The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?
The existence of tricoordinated Pd(II) complexes has been a matter of controversy for a long time. The recent X-ray characterization of a family of Pd complexes [PdArXL] allowed to certify the existence of tru...
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Article
Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance
The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mec...
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Article
A theoretical evaluation of steric and electronic effects on the structure of [OSO4 (NR3)] (NR3 = bulky chiral alkaloid derivative) complexes
The novel theoretical scheme IMOMM, integrating ab initio and molecular mechanics contributions in a single geometry optimization process, is applied to the structural determination of different [OsO4(NR3)] (NR3 ...