Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp048723i
Title: Gauche/trans equilibria of 2,2′-Bi-1,3-dioxepanyl and 2,2′-Bi-1,3-dithiepanyl in different media - Theory and experiment
Authors: Lam, Y. 
Wong, M.W. 
Kiruba, G.S.M. 
Huang, H.H. 
Liang, E.
Issue Date: 19-Aug-2004
Citation: Lam, Y., Wong, M.W., Kiruba, G.S.M., Huang, H.H., Liang, E. (2004-08-19). Gauche/trans equilibria of 2,2′-Bi-1,3-dioxepanyl and 2,2′-Bi-1,3-dithiepanyl in different media - Theory and experiment. Journal of Physical Chemistry A 108 (33) : 6874-6878. ScholarBank@NUS Repository. https://doi.org/10.1021/jp048723i
Abstract: The gauche/trans conformational equilibria of 2,2′-bi-1,3-dioxepanyl 1 and 2,2′-bi-1,3-dithiepanyl 2 dissolved in carbon tetrachloride and benzene are studied through dipole moment determination. Analyses of the relative permittivity data show that both 1 and 2 favor the gauche form at 25°C. However, X-ray crystallographic determination revealed that 1 and 2 favored the trans conformation in the solid state. Ab initio and DFT calculations were performed to examine the structural features of 1 and 2 and study the effects of solvent on these molecules. The calculated gauche/trans equilibria of 1 and 2 in different media are in good agreement with the experimental findings. CH⋯X (X = O or S) interactions are important to understand the structures and relative energies of these 1,3-diheteroane systems.
Source Title: Journal of Physical Chemistry A
URI: http://scholarbank.nus.edu.sg/handle/10635/76241
ISSN: 10895639
DOI: 10.1021/jp048723i
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