Distribution of Valence Electron Density in C_nH_m and B_nH_m Framework and Polyhedral Molecules and Orbital-Reduntant Bonds

摘要

In framework moelcular cations nd radical cations of adamantane C_(10)H_m~(q+)and also in polybhedral molecules and molecular ions C_5H_5~+C_6H_6~(2+),and B_(10)H_(10)~(2-),the charge density of valence electrons in the central areas of C_n and B_n cavities and faces is significantly.In the moelcule of adamantane C_(10)H_(16),the valence electron density in central areas of the cavity and faces of the C_(10)framework is small as compared to the electron density along its edges C-C.These distinctions are due to the fact that,in the electronic structure of C_nH_m~q cations and radical cations and also of B_nH_m moelcules and moelcular ions,there is an additional orbital interaction involving vacant valence orbitals of C~+ or B (orbital-reduntant bonds);te absence of vacant valence orbitals of C atoms in neutral adamantane moelcule excludes additional orbital interactions in excess of C-H and C-C.