The [EX.sub.3] ligands in [[(P[Me.sub.3]).sub.2][M-BX.sub.3]] always carry a large negative charge. Key words: density functional calculations, bonding analysis, Lewis acids, transition metal complexes, reversed DCD model. On a effectue des calculs de mecanique quantique BP86 a l...
Another chloride ion serves for charge compensation; this ion occupies another Cu3 plane of the octahedron. Without bonding interaction one Me3SiNPMe3 molecule and one CH2Cl2 molecule are included in the lat...
Copies of the data can be obtained free of charge on application to The Director, CCDC, 12 Union Road, Cambridge, CB2 1EZ, UK (fax: +44-1223-336 033; e-mail: deposit@ccdc.cam.ac.uk or www: http://www.ccdc.cam.ac.uk). Acknowledgements Financial support from the Swiss National ...
A weakly interacting Cl− ion occupies an apical coordination site [Pt⋯Cl 3.175 (7) Å] and a discrete Cl− anion is present to balance the charges. Two H2O molecules are also present in the asymmetric unit.doi:10.1107/S0108270195014570A. F. Chiffey...
The superatomic structures are made from assemblies of charge-rich and charge-poor molecular precursors. In the solid state, charge is transferred between the components, with a net reduction of C60 by less than one electron (0.75 electron approximately)....
The Hirshfeld charge distribution indicates that the overall charge flows from metal fragment to [S2O]. The NiS2O bond has greater degree of covalent character than the ionic. The contribution of dispersion interactions is large in computing accurate bond dissociation energies between the interacting ...
The Mulliken charge analysis shows that the overall charge flows from phosphinidene ligand to metal fragment. The energy decomposition analysis divulged that the contribution of the electrostatic interaction Delta E-elstat in all studied complexes is larger (54.5%-61.3%) than the orbital interactions...
The charge distribution, molecular structure and bond cleavage of formal donor adducts of phosphenium, arsenium, and the isolobal selenenyl cations with trimethylphosphane and trimethylamine have been explored by quantum chemical methods on Hartree–Fock, DFT and MP2 level. According to our results...
The partial charges on the [EMes]+ fragments (0.67–0.93) indicate that the overall charges flow from the metal fragments to the [EMes]+ fragments. The nature of MoE bonds also investigated by means of energy decomposition analysis which reveals that the metal–ligand π-orbital interactions...