The STOSG optimized structures of nine different staggered conformers of ascorbic acid are presented. The largest energy difference between the nine local minima is 5.1 kcal/mol. Comparison of the relative energies of the fully optimized structures of ascorbic acid conformers with those of nonoptimi
Ab initio study of the conformations of oxazolidine
✍ Scribed by Matti Hotokka; Pekka Pyykkö
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 211 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0022-2860
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Ab initio SCF molecular orbital calculations have been performed to ascertain the conformational preferences of protonated, neutral, and deprotonated amidine [HC(=NH)NHz], using the 3-21G split valence basis set. The states of eight stable species, eight transition states, and four higher-order sadd