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Classical chemical bonds and localised molecular orbitals: Part 1. The effect of the polarity of one bond on the forms and energies of other bonds and lone pairs

✍ Scribed by Janet M. Holder; David Peters

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
350 KB
Volume
56
Category
Article
ISSN
0022-2860

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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