期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 88, 期 23, 页码 16144-16154出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.3c01447
关键词
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The inversion barriers Delta G double dagger for planar chiral phosphine-alkene and sulfonamide-alkene hybrid ligands based on phenyl-dibenz-[b,f]-azepine have been determined by density-functional theory calculations. Analysis of the structural and electronic characteristics of the minima and transition states explains the magnitudes of Delta G double dagger and the geometrical changes during the inversion process. The steric repulsion caused by bulky substituents attached to the azepine nitrogen atom has a pronounced effect on the Delta G double dagger value, explaining the stereochemical stability of the ligands.
Inversion barriers Delta G double dagger for planar chiral phosphine-alkene and sulfonamide-alkene hybrid ligands based on phenyl-dibenz-[b,f]-azepine have been determined by density-functional theory calculations. Analysis of the structural and electronic characteristics of the minima and transition states explains the magnitudes of Delta G double dagger and the geometrical changes during the inversion process. The steric repulsion caused by bulky substituents attached to the azepine nitrogen atom has a pronounced effect on the Delta G double dagger value, explaining, inter alia, the stereochemical stability of the P- and S-alkene ligands when compared to the fluxional parent compound where X = H.
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