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DOI: 10.1039/A703613B (Paper) Reference Section for: J. Chem. Res. (S), 1997, 476-477

AM1 Study of the Chiral Stabilities of Ketenimines†

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Issa Yavari, Daryoush Tahmassebi, Afsaneh Zonouzi and Davood Nori-Shargh

Abstract

AM1 Semi-empirical SCF MO calculations are used to investigate the configurational racemization energies and structural properties of ketenimines 1a–r; these calculations show that stereoisomerization proceeds through nitrogen atom inversion and rotation around the C–C or C–N bond, and that it requires about 40 to 60 kJ mol–1 more energy than nitrogen inversion alone.

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