A coupled-cluster approach to the relative strains in [1.1.1]propellane, its derivatives and hetero[1.1.1]propellanes

Autor:	Svein Saebo, Hanying Xu, Charles U. Pittman
Rok vydání:	2012
Předmět:	Strain (chemistry) Biophysics chemistry.chemical_element Condensed Matter Physics Turn (biochemistry) Propellane chemistry.chemical_compound Coupled cluster chemistry Computational chemistry Molecule Reactivity (chemistry) Physical and Theoretical Chemistry Boron Molecular Biology Basis set
Zdroj:	Molecular Physics. 110:2349-2357
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268976.2012.680517
Popis:	The molecule [1.1.1]propellane and its neutral boron, nitrogen, oxygen, sulphur, S–O, and SO2 analogs as well as the methyl, hexafluoro, and tri-carbonyl substituted derivatives have been investigated by theoretical calculations at the coupled-cluster singles and doubles level with an augmented polarized double zeta basis set. The geometries were optimized and vibrational analysis was carried out for each species. The main objective of this study was to determine the relative strain in these systems, which in turn is a predictor of stability and reactivity providing valuable information about potentially viable synthetic targets. The systems with the least strain are the nitrogen, boron and the S–O analogs, whereas the SO2 substituted molecule and the hexafluoride and tricarbonyl substituted analogs exhibited the largest amount of strain. Geometrical features are also investigated and it is demonstrated that non-bonded repulsive interactions contribute significantly to the strain in some of the systems si...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::171a0bff8b66c26d404a019cde634817 https://doi.org/10.1080/00268976.2012.680517 Zobrazit plný text záznamu