Model Calculations Related to Underlying Chemistry in PHIP

Model Calculations Related to Underlying Chemistry in PHIP 

The experimental PHIP studies and DFT calculations were also combined to explore the chemistry of Rh(I) complex possessing a chiral ferrocenyl phosphine thioether bidentate ligand [130]. The relative stability of the [Rh(P,S Bu)L2] (L = MeOH, pyridine, or MeCN (P,S Bu) = CpFe[q5-i,2-C5H3(PPh2)(CH2S Bu)]) complexes, their ability to form dihydrides upon interaction with H2, the relative stability of the products, and the mechanisms of the site exchange in the dihydrides were addressed. 

To provide an atomic-level picture of the structure of hydride intermediates in the hydrogenation of phenylacetylene using Ru3(CO)2o(PPh3)2, DFT calculations 

Theoretical modeling is also applied quite extensively in surface science and heterogeneous catalysis to provide insight into the mechanistic aspects of surface chemistry. However, it appears that such studies were never performed while explicitly considering parahydrogen as the key reactant. 

Ah initio DFT methods were also used to reveal a detailed scenario for hydrogenation of acetylene over intermetallic compounds such as GaPd [142] and AlPd [143]. It was demonstrated that different intermediates in the hydrogenation of acetylene can have different binding sites, implying that the active sites can be 

---