Tetrarhena-heterocycle from the Palladium-Catalyzed Dimerization of Re₂(CO)₈(μ-SbPh₂)(μ-H) Exhibits an Unusual Host–Guest Behavior

Abstract

The six-membered heavy atom heterocycles [Re(2)(CO)(8)(μ-SbPh(2))(μ-H)](2), 5, and Pd[Re(2)(CO)(8)(μ-SbPh(2))(μ-H)](2), 7, have been prepared by the palladium-catalyzed ring-opening cyclo-dimerization of the three-membered heterocycle Re(2)(CO)(8)(μ-SbPh(2))(μ-H), 3. The palladium atom that lies in the center of the heterocycle 7 was removed to yield 5. The palladium removal was found to be partially reversible leading to an unusual example of host-guest behavior. A related dipalladium complex Pd(2)Re(4)(CO)(16)(μ(4)-SbPh)(μ(3)-SbPh(2))(μ-Ph)(μ-H)(2), 6, was also formed in these reactions of palladium with 3.

Iron–iron bonding versus iron–phosphorus bonding in binuclear diphosphacyclobutadiene iron carbonyl complexes

“…[13][14][15][16][17][18][19], In order to be consistent and comparable with our previous studies of related organometallic systems, the same two DFT methods were used in this study. The first method uses the B3LYP functional, which is a hybrid HF/DFT functional combining the three-parameter Becke functional (B3) with the Lee-Yang-Parr (LYP) generalized gradient correlation functional.…”

Carbonyl migration from phosphorus to the metal in binuclear phosphaketenyl metal carbonyl complexes to give bridging diphosphido complexes

“…[9][10][11][12][13][14][15] Two DFT methods (B3LYP and BP86) were used in this study. The B3LYP method is the hybrid HF/DFT method using a combination of the three-parameter Becke functional (B3) 16 with the Lee-Yang-Parr (LYP) generalized gradient correlation functional.…”

Density functional theory study of novel thioboronyl coupling reactions in unsaturated binuclear iron carbonyl derivatives

“…Electron correlation effects were considered by employing density functional theory (DFT), which has evolved as a practical and effective computational tool, especially for organometallic compounds [10][11][12][13][14][15][16]. Two DFT methods were used in this study, namely the B3LYP and BP86 methods.…”