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Molecular orbital theory of the hydrogen bond. VI. Effect of hydrogen bonding on the n .far. .pi.* transition in dimers ROH...OCH2

✍ 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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πŸ“œ SIMILAR VOLUMES


Molecular orbital theory of the hydrogen
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 332 KB

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

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✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 602 KB

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