Family-independent relationships between computed molecular surface properties and solute hydrogen bond aciditylbasicity and solute-induced methanol 0-H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HFl6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface.
The observed selectivities in palladium‐assisted allylic alkylation were correlated with the solvated transition‐state structures obtained at high levels of theory for the reaction of cationic η3‐allylpalladium complexes with different nucleophiles in the presence of a solvent.
Facile palladium-catalyzed cyclizations of arylaminoquinones giving biologically important carbazoloquinones in high yields have been performed with oxygen as the single oxidant. By a slight modification of the catalyst, diphenylamine, diphenyl ether, and related compounds can be cyclized. The system could also be used in intermolecular couplings between naphthoquinones and benzene or naphthalene.
Molecular mechanics parameters have been developed for palladium−olefin complexes
with phosphorus ligands, based on a combination of crystal structure and quantum chemical
data. The bonding to palladium was described by a valence bond approach, with interactions
between the olefin and other ligands modeled by a combination of van der Waals forces and
torsional interactions. The accuracy of the derived force field is discussed and tested for a
recent application in palladium-assisted allylic alkylation.
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