Detailed Ab Initio Studies of the Conformers and Conformational Distributions of Gaseous Tryptophan
β Scribed by Huang, Zhijian; Lin, Zijing
- Book ID
- 120457398
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 38 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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## Abstract Systematic and extensive conformational search has been performed to characterize the gasβphase __N,N__βdimethylaminopropanol structures. A total of 91 unique trail structures were generated by allowing for all the singleβbond rotamers. All the trial structures were initially optimized
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