Molecular and crystal structure of selected compounds containing 8,11-dioxa[4.3.3]propellane moiety

doi:10.1016/j.molstruc.2011.11.044

Molecular and crystal structure of selected compounds containing 8,11-dioxa[4.3.3]propellane moiety

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Molecular and crystal structure of selected compounds containing 8,11-dioxa[4.3.3]propellane moiety

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punktacja MEiN [2012 A]: 20

title:	Molecular and crystal structure of selected compounds containing 8,11-dioxa[4.3.3]propellane moiety
author:	Szlachcic Paweł, Kolek Przemysław, Uchacz Tomasz , Stadnicka Katarzyna
journal title:	Journal of Molecular Structure
volume:	1012
date of publication :	2012
pages:	87-96
ISSN:	0022-2860
eISSN:	1872-8014
DOI:	10.1016/j.molstruc.2011.11.044
language:	English
journal language:	English
abstract in English:	The molecular and crystal structures of two derivatives containing 8,11-dioxa[4.3.3]propellane moiety: 8,11-dioxa[3,4-(4 0 -methylbenzo)]-[4.3.3]propellane and 8,11-dioxa[3,4-(4 0 - tert -butylbenzo)]-[4.3.3]pro- pellane, were determined and compared with those found for 1,2,4,5-bis{8 0 ,11 0 -dioxa[4.3.3]propel- la(3 0 ,4 0 )}benzene. The discussion of the most stable conformation of cyclohexene and tetrahydrofurane rings for isolated 8,11-dioxa(3,4-benzo)]-[4.3.3]propellane molecule was made using the DFT calcula- tions. The results were compared with those performed for tetraline and 2,2,3,3-tetramethyltetraline. 8,11-Dioxa[3,4-(4 0 -methylbenzo)]-[4.3.3]propellane is important as a reference compound because the unsubstituted 8,11-dioxa(3,4-benzo)-[4.3.3]propellane cannot be obtained in the form of crystalline phase suitable for X-ray diffraction. 1 H NMR spectroscopic analysis showed that the methyl group does not induce expected splitting of the appropriate signals, observed in the case of tert -butyl derivative.
keywords in English:	propellanes, DFT calculations, crystal structures, NMR spectroscopy
departmental parameterization:	20
affiliation:	Wydział Chemii : Zakład Krystalochemii i Krystalofizyki, Wydział Chemii : Zakład Chemii Fizycznej i Elektrochemii
type:	journal article
subtype:	academic paper

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