| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416498 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
The conformations of cycloheptanone and cycloheptanethione were studied at the B3LYP and CCSD(T) levels of theory using the 6-311Â +Â G(d,p) basis set. Both molecules are remarkably similar in their conformational properties and are characterized by the presence of a broad potential well centred around the symmetrical twist-chair conformation. Pseudorotational barriers are found to be higher than in cycloheptane, whereas the transition from the chair family to the twist-boat conformation requires less energy.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jan Dillen,