Molecular orbital theory of the hydrogen bond. VI. Effect of hydrogen bonding on the n .far. .pi.* transition in dimers ROH...OCH2
β Scribed by Del Bene, Janet E.
- Book ID
- 121357467
- Publisher
- American Chemical Society
- Year
- 1973
- Tongue
- English
- Weight
- 743 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
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
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