Title

Optimized Geometries, Vibrational Frequencies, and Thermochemical Properties of Mixed Boron- and Nitrogen-Containing Three-Membered Rings

Document Type

Article

Publication Date

2007

Publication Title

Journal of Molecular Structure - THEOCHEM

Abstract

As a follow-up to our paper on a carbon–boron–nitrogen three-membered ring, we present here the predicted structures, vibrational frequencies, and thermochemical properties of all possible mixed boron- and nitrogen-containing rings. Of the seven possible compounds, we were able to characterize minimum-energy structures for four of them. G2, G3, CBS, and DFT methods were employed.

DOI

10.1016/j.theochem.2006.11.018

Volume

806

Issue

1-3