Optimized geometries, vibrational frequencies, and thermochemical properties of mixed boron- and nitrogen-containing three-membered rings

摘要

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. (c) 2006 Elsevier B.V. All rights reserved.