Study of Internal Rotation of Radical Center in n-Alkyl Radicals

摘要

A quantum-mechanical study of internal rotation around C-C· bond in n-alkyl radicals from C2H5 to C7H_(15) was carried out using B3LYP/6-311++G(3df, 3pd) approach. The values of barriers and local minima were found. Analysis of the distribution of electron density was carried out. By application of the methods of mathematical statistics different types of representation of the potential functions of internal rotation were analyzed and the optimal approximation was revealed. Contributions to the thermodynamic properties of the considered radicals were calculated. The generalized function of internal rotation was suggested for the radicals of the type C_nH_(2n+1), n > 4.