The microwave spectrum and molecular structure of 1-chloro-1-fluoroethylene-hydrogen chloride
Leung, Helen O.
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https://hdl.handle.net/2142/104301
Description
Title
The microwave spectrum and molecular structure of 1-chloro-1-fluoroethylene-hydrogen chloride
Author(s)
Leung, Helen O.
Contributor(s)
Marshall, Mark D.
Hoque, Laboni
Issue Date
2019-06-18
Keyword(s)
Non-covalent interactions
Abstract
Recent examples of complexes formed between hydrogen chloride and chlorofluoroethylenes have revealed unexpected and surprising structures. To the contrary, the analysis of the microwave rotational spectrum of 1-chloro-1-fluoroethylene-hydrogen chloride shows that it has the ``top binding to fluorine’’ structure typical of earlier dihaloethylene-HCl complexes. However, this result is not predicted by the MP2/6-311++G(2d, 2p) model chemistry on which we had been relying, even when corrected for basis set superposition error. The success of various model chemistries in predicting the experimental result is discussed.
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