On the use of molecular mechanics calculations for the study of intramolecular hydrogen bonding phenomena
✍ Scribed by Samuel H. Gellman; Gregory P. Dado
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- French
- Weight
- 213 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0040-4039
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## Abstract The hydroxyl proton chemical shifts of β‐dicarbonyl compounds involving various β‐substituents have been studied. An additive influence of β‐substituents on the δ~OH~ shift values has been found. The results obtained suggested the existence of only one potential proton energy minimum in
Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn