Theory of Polyhedral Molecules. III. Population Analyses and Reactivities for the Carboranes

15 June 1962

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 36 (12) , 3489-3493
https://doi.org/10.1063/1.1732484

Abstract

Population analyses of the molecular orbitals of the polyhedral carboranes, B_N—2C₂H_N, are computed. All the geometrical isomers of the trigonal, tetragonal, pentagonal bipyramid, and the icosahedron geometries are analyzed, and predictions made of the reactivities of these compounds and their derivatives. A comparison is also made between an LCAO‐MO charge distribution and one derived from the three‐center bond formalism.

Keywords

This publication has 5 references indexed in Scilit:

Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation
The Journal of Chemical Physics, 1962
EXTENSIONS OF THE VALENCE THEORY OF BORON COMPOUNDS
Proceedings of the National Academy of Sciences, 1961
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
The Journal of Chemical Physics, 1955
The electronic structure of conjugated systems I. General theory
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1947
A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities
The Journal of Chemical Physics, 1934