A molecular mechanics model of ligand effects. 2. Binding of phosphines to pentacarbonylchromium

A molecular mechanics force field for rhodium(I) carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes

“…22 Secondly, it must permit evaluation of the steric effect of each ligand in an appropriate conformation; that is, one that is more or less typical of a ligand bound to a metal center. Given the predominantly nonbonded repulsing nature of the steric term, the focus should be not on the van der Waals interaction between ligand and metal, but only on the repulsing part of that interaction, for the lowest energy structure for the complex.…”

SambVca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands

“…(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009) cule, has commonly been measured in terms of the concepts of the cone angle, [1] solid angle, [9][10][11][12][13][14][15] deformation coordinates defined from the angles at the coordinated phosphane P, [16,17] the repulsive energy [18][19][20] and, more recently, methods based on the molecular electrostatic potential. [15,21] In almost all cases the ligands examined were phosphanes, phosphites or related ligands.…”

Suzuki and Heck coupling reactions mediated by palladium complexes bearing trans-spanning diphosphines

“…1) [4][5][6][7]. In addition to steric (i.e., cone angle [8][9][10][11]) and electronic (i.e., basicity [12][13][14][15][16][17][18][19]) parameters typically used to describe monophosphines, chelating phosphines may also be described by their bite angle (P-M-P angle) [4]. The bite angle has been shown to exert a pronounced influence on a variety of catalytic processes [4][5][6][7].…”