Inversion of Bicyclic Decanes: Rotational Spectra of the Trans and Double Cis Conformations of 2-Decalone.

Autor: Wachsmuth D; Institut für Physikalische Chemie & Elektrochemie, Lehrgebiet A, Gottfried-Wilhelm-Leibniz-Universität, Callinstrasse 3A, D-, 30167, Hannover, Germany., Jahn MK; Institut für Physikalische Chemie & Elektrochemie, Lehrgebiet A, Gottfried-Wilhelm-Leibniz-Universität, Callinstrasse 3A, D-, 30167, Hannover, Germany., Blanco S; Departamento de Química Física y Química Inorgánica, Universidad de Valladolid, Paseo de Belén, 7, 47011, Valladolid, Spain., Gigosos MA; Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, Paseo de Belén, 7, 47011, Valladolid, Spain., Lesarri A; Departamento de Química Física y Química Inorgánica, Universidad de Valladolid, Paseo de Belén, 7, 47011, Valladolid, Spain., Grabow JU; Institut für Physikalische Chemie & Elektrochemie, Lehrgebiet A, Gottfried-Wilhelm-Leibniz-Universität, Callinstrasse 3A, D-, 30167, Hannover, Germany.
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2017 Dec 15; Vol. 18 (24), pp. 3620-3624. Date of Electronic Publication: 2017 Nov 06.
DOI: 10.1002/cphc.201700848
Abstrakt: The conformational landscape of the bicyclic molecule 2-decalone has been studied in a jet-cooled expansion by using rotational spectroscopy. The investigation covered the frequency region 7-19 GHz using broadband fast-passage IMPACT Fourier-transform microwave techniques. The introduction of the asymmetric carbonyl substituent in the double-chair decalin skeleton originates two distinct inverting conformers with cis ring junction, which were independently identified and characterized in the gas phase. Additionally, a single trans conformer was detected, as expected for the non-inverting equatorial ring junction. Accurate rotational parameters and quartic centrifugal distortion constants have been determined for the three observed species. A population estimation is given for the observed conformations based on relative intensities. Supporting ab initio calculations up to MP2/cc-pVTZ complement the experimental work.
(© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.)
Databáze: MEDLINE
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