Ab initio and molecular mechanics study of 1,2-dimethoxyethane and 12-crown-4
β Scribed by Patrick Bultinck; Andre Goeminne; Dirk Van de Vondel
- Book ID
- 114143405
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 295 KB
- Volume
- 467
- Category
- Article
- ISSN
- 0166-1280
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Ab initio molecular orbital calculations are reported on the energetics for torsional motion of N-phenyl phthalimide using 3-21G, 6-31G, and 6-31G\*" basis sets and incorporating electron correlation effects for selected geometries. With the largest basis set, a minimum energy is found for a torsion