Original scientific paper

Barriers about Double Carbon-Nitrogen Bond in Imine Derivatives (Aldimines, Oximes, Hydrazones, Azines)

Fernando Blanco ; Instituto de Química Médica, C.S.I.C. Juan de la Cierva 3, E-28006 Madrid, Spain
Ibon Alkorta orcid.org/0000-0001-6876-6211 ; Instituto de Química Médica, C.S.I.C. Juan de la Cierva 3, E-28006 Madrid, Spain
José Elguero ; Instituto de Química Médica, C.S.I.C. Juan de la Cierva 3, E-28006 Madrid, Spain

Abstract

The paper presents the results referring to the inversion mechanism of imines and their derivatives (hydrazones, oximes, azines). The calculated barriers [B3LYP/6-311++G(d,p) and G3B3)] are in good agreement with the scarce existing data. The transition states correspond in all cases to a pure nitrogen inversion except in the case of azines where they have some rotation character. The electron properties of the minima and the transition states have been characterized, allowing explanation of the geometrical changes observed in the process.

Keywords

imines; hydrazones; oximes; azines; inversion mechanism; DFT calculations; G3B3 calculations

Hrčak ID:

38652

URI

https://hrcak.srce.hr/38652

Publication date:

30.6.2009.

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