Calculation of the HOMA model parameters for the carbon-boron bond

Abstract

An extension of the harmonic oscillator model of aromaticity (HOMA) model to systems with carbon- boron bonds is presented. Model parameters were estimated using experimental and theoretical bond lengths. It is shown that both approaches produce very similar HOMA models. In the second part of the article, the aromaticity levels of several model compounds containing carbon- boron bonds are calculated using the previously obtained parameters. The results of these calculations are compared with those provided by other aromaticity indices. The aromaticity of boron-containing compounds is also compared with the aromaticity of analogous compounds containing carbon and nitrogen. © Springer Science+Business Media, LLC 2011.