Document Type
Article
Publication Date
5-2012
Publication Title
Journal of Molecular Modeling
Abstract
As a follow-up on a study of a family of boron-oxygen-nitrogen compounds composed of two datively bonded B–O–N backbones, we investigate a similar series of compounds that have similar fragments but are covalently bonded. B3LYP/6-31G(d,p) quantum mechanical calculations have been performed to determine the minimum-energy geometries, vibrational frequencies, and thermochemical properties of the parent compound and a series of nitro-substituted derivatives. Our results indicate that some of the derivatives have at least appropriate thermodynamics for possible high-energy materials, in some cases being favorable over similar dimeric compounds with coordinate covalent B–N bonds
Recommended Citation
Lawong, A. K.; Ball, D. W. Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties. Journal of Molecular Modeling 2012, 18, 1723-1728.
DOI
10.1007/s00894-011-1203-4
Version
Postprint
Publisher's Statement
The final publication is available at Springer via http://dx.doi.org/10.1007/s00894-011-1203-4
Volume
18
Issue
5
