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Ab initio calculation of the potential functions for internal rotation around the CS bonds in simple ethene thiols

✍ Scribed by C. Plant; J.N. Macdonald; J.E. Boggs


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
664 KB
Volume
128
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES


Ab initio calculations of the rotational
✍ Norman L. Allinger; Ulrich Burkert; Salvatore Profeta Jr. πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 373 KB

## Abstract Calculations at the STO‐3G and 4–31G levels have been carried out on propylamine and ethylmethylamine, using geometries determined by molecular mechanics by allowing complete molecular relaxation in all degrees of freedom except for torsion about the central bond, and at 30Β° increments

Ab initio calculations of the rotational
✍ Ulrich Burkert πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 258 KB

## Abstract Calculations at the STO‐3G and 4–31G levels have been carried out on propanol and ethyl methyl ether, with geometries obtained from molecular mechanics calcualations. Full relaxation was allowed in all degrees of freedom except for the torsion about the central bond, which was varied at