Molecular orbital theory of the hydrogen bond. n → π* transitions in monosubstituted by pyridines and their complexes with H2O
✍ Scribed by Janet E. Del Bene
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 854 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0301-0104
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📜 SIMILAR VOLUMES
Hydrogen bonding of uracil with water in excited nx\* states has been investigated by means of ab initio SCF-CI calculations on uracil and water-uracil complexes. Two low-energy excited states arise from n -T\* transitions in uracil. The first is due to excitation of the C4-O group, while the second
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