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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 ...