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References (7)
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Microwave spectra of deuterated ethanes: Internal rotation potential function and rz structureJournal of Molecular Spectroscopy, 89
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- Publisher
- Springer Journals
- Copyright
- Copyright © 2001 by MAIK “Nauka/Interperiodica”
- Subject
- Chemistry; Chemistry/Food Science, general
- ISSN
- 1070-4272
- eISSN
- 1608-3296
- DOI
- 10.1023/A:1015574219245
- Publisher site
- See Article on Publisher Site
Abstract
The interrelation between the experimental heights of the potential barrier to internal rotation about the C-C bond and those calculated by the semiempirical and nonempirical quantum-chemical methods for 25 compounds was studied. The height of the potential barrier to internal rotation about the C-C bond can be determined by the AM1 semiempirical method with correction introduced according to the correlation dependence established.
Journal
Russian Journal of Applied Chemistry – Springer Journals
Published: Oct 13, 2004