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Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach

✍ Scribed by Deshmukh, Milind M.; Gadre, Shridhar R.; Bartolotti, Libero J.

Book ID
121390038
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
228 KB
Volume
110
Category
Article
ISSN
1089-5639

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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