The Molecular Structures of Cis- and Trans-1, 2-Dichloroethene: A Real-Time Gas Electron Diffraction and AG Initio Study,
ARKANSAS UNIV FAYETTEVILLE DEPT OF CHEMISTRY AND BIOCHEMISTRY
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The molecular structures of cis- aand trans-1,2-dichloroethene were studied in the gas phase by electron diffraction, using our new real-time data acquisition technique. For cis-dichloroethene the structural parameters are r sub a distances Angstroms and angles deg, with 3sigma in parentheses C-C11.7172 CC1.3374 C1-CC 124.02 and H-CC120.33. For trans-dichloroethene C-C11.7252 CC1.3328 C1-CC120.86 and H-CC124.03. The experimental work was augmented by ab initio gradient geometry refinements of the two compounds and of cis- and trans-difluorothene. The 4-21G, 5-31G, and 3-3-21G basis sets were used in various series of calculations. Without any exception, the calculated structural trends for the cis- and trans-configurations are in excellent agreement with the experiments.
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy