Gauche/trans equilibria of 2,2′-bi-1,3-dioxepanyl and 2,2′-bi-1,3-dithiepanyl in different media -: Theory and experiment

被引：1
|
作者：
Lam, Y [1 ]
Wong, MW [1 ]
Kiruba, GSM [1 ]
Huang, HH [1 ]
Liang, E [1 ]
机构：
[1] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 33期
关键词：
D O I：
10.1021/jp048723i
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 degreesC. 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. (CHX)-X-... (X = O or S) interactions are important to understand the structures and relative energies of these 1,3-diheteroane systems.
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收藏
页码：6874 / 6878
页数：5
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