Rotation around (Y)Csp2 X bonds (XC, O; YCsp2 , O) within the framework of the molecular mechanics method

Abstract

Internal rotation around (Y)Csp2- X (X=;C, O; Y=;Csp2 , O) bonds is considered. A calculation scheme, taking into account heteroatom lone pair interactions, is used. Wide literature information, concerning the rotation discussed here, is gathered and analysed. Rotation barrier uniform values are proposed on the basis of original simulations and their nature is discussed. © 1990