Molecular orbital theory of the hydrogen bond. 19. Amide hydrogen bonding in excited n .fwdarw. .pi.* states
β Scribed by Del Bene, Janet E.
- Book ID
- 121365156
- Publisher
- American Chemical Society
- Year
- 1978
- Tongue
- English
- Weight
- 524 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0002-7863
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π 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 calculations for the interacting system of lower excited states of planar and bent HzCO with B?O have been carried out with a minimum basis set, using the recently proposed electron-hole potential method The blue shifts of the n-z\* transition are evaiuated as I100 and 142Q cm-\* ' .or th