Phosphine versus Carbene Metal Interactions: Bond Energies
Damian P. Duda,
Kyle C. Edwards,
David A. Dixon
Abstract:A variety of different ground-state structures of carbene and phosphine groups 1 and 2 cationic, group 11 cationic, and group 10 neutral complexes were studied using density functional theory (DFT) and correlated molecular orbital theory (CCSD(T)) methods. Geometries of complexes with phosphines were studied and compared to available experimental data. Among the three analyzed phosphine ligands, PH 3 , PMe 3 , and PPh 3 , PH 3 was found to have noticeably smaller ligand binding energies (LBEs, ΔH 298 K ). PPh … Show more
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