Barrier to internal rotation and π-bonding in diborane peroxide, BH2O2BH2, studied by ab inttio calculations

Autor:	Odd Gropen, Harald H. Jensen
Rok vydání:	1976
Předmět:	Steric effects Chemistry Organic Chemistry Internal rotation Photochemistry Rotation Peroxide Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Ab initio quantum chemistry methods Glyoxal Physical chemistry Spectroscopy Diimine Diborane
Zdroj:	Journal of Molecular Structure. 32:85-91
ISSN:	0022-2860
DOI:	10.1016/0022-2860(76)80049-x
Popis:	The barrier to internal rotation and π-bonding in diborane peroxide are studied by ab initio calculations. The calculated potential curve for rotation about the peroxide bond is similar to related potential curves calculated for butadiene, glyoxal and diimine except for predicting only a single minimum in the trans position. The lack of another minimum is probably due to steric repulsions, and the results may be considered as demonstrating a degree of conjugation in this system.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fef5eb32f35c12d2da9cd935e956b356 https://doi.org/10.1016/0022-2860(76)80049-x Zobrazit plný text záznamu