On the structure and stability of cyclic cyanoborane isomers

Abstract

Cyclic isomers of the cyanoboranes (HCNBH)n and (BH2CN)n up to hexamers have been studied using density functional theory. Their relative stability changes with the size of the ring and the temperature, within the range 200–800 K the pentamer is the most populated species (tetramer and hexamer are likely to appear as traces). NMR parameters and IR frequencies calculated for (BH2CN)n oligomers agree well with available experimental data.