Chiral phosphoric acids (CPAs) have emerged as powerful organocatalysts for asymmetric
reactions, and applications of computational quantum chemistry have revealed important …

Figure 73: The proposed catalyst/substrate interaction shown in Figure 73 corresponds to
the related sulfoxidation catalyzed by chiral phosphoric acid PA 5 (ref 133). Please note that …

Conspectus Electrostatic interactions are ubiquitous in catalytic systems and can be decisive
in determining the reactivity and stereoselectivity. However, difficulties quantifying the role of …

The heterodimerizing self-assembly between a phosphoric acid catalyst and a carboxylic
acid has recently been established as a new activation mode in Brønsted acid catalysis. In …

Computational studies of three chiral phosphoric-acid-catalyzed asymmetric ring-openings
of meso-epoxides show that the enantioselectivity of these reactions stems from favorable …

The origins of the high enantioselectivity of chiral phosphoric acid-catalyzed oxetane
desymmetrizations were investigated by density functional theory (DFT) calculations …

Density functional theory methods were used to elucidate the activation mode and origin of
stereoselectivity in chiral phosphoric acid-catalyzed intramolecular oxetane …

Non-classical hydrogen bonds (NCHBs) have attracted significant interest in the past
decade particularly because of their important role in asymmetric catalytic systems. These …

The noncovalent interactions responsible for enantioselectivity in organocatalytic oxetane
ring openings were quantified using density functional theory (DFT) computations. Data …

Phosphoric acid catalysis is a powerful tool for the construction of new Csingle bondC bonds
because of its unique LUMO-lowering activity. Theoretical calculations were employed to …