Distribution of Valence Electron Density in CnHmand BnHmFramework and Polyhedral Molecules and Orbital-Reduntant Bonds

Abstract

In framework molecular cations and radical cations of adamantane C10H m q+ and also in polyhedral molecules and molecular ions C5H5 +, C6H6 2 +, B5H9, and B10H10 2 -, the charge density of valence electrons in the central areas of C n and B n cavities and faces is significant. In the molecule of adamantane C10H16, the valence electron density in central areas of the cavity and faces of the C10 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 n H q m cations and radical cations and also of B n H m molecules and molecular ions, there is an additional orbital interaction involving vacant valence orbitals of C+ or B (orbital-reduntant bonds); the absence of vacant valence orbitals of C atoms in neutral adamantane molecule excludes additional orbital interactions in excess of C-H and C-C.