Please use this identifier to cite or link to this item:
|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. |
|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.|
|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|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Feb 27, 2018
WEB OF SCIENCETM
checked on Dec 31, 2018
checked on Dec 7, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.