Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5391104 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
Isomerisation of 2-(amino)-1-cyclopentene-1-dithiocarboxylate was observed through a five-step mechanism of intermolecular hydrogen transfer and isomerisation. Hydrogen transfer was studied at the B3LYP/6-31+G(d,p) level of theory, both dissociative and rotational pathways were identified for the proton exchange. Three low energy conformers were identified for the title compound below the 50Â kJ/mol energy limit. The optimised minimum is in good agreement with the observed solid-state structure; with an RMS overlay error of less than 0.077Â Ã
.
Related Topics
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Authors
G. Steyl,