✦ LIBER ✦
The fluorine effect on the circular dichroism: ab initio CI study of the optical rotatory strengths in fluoro- and methyl-cyclopropanone
✍ Scribed by Tae-Kyu Ha; W. Cencek
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 385 KB
- Volume
- 177
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The optical rotatory strengths for the first four electronic transitions in fluoro-and methyl-cyclopropanone have been calculated by a large-scale multi-reference CI (MR-Cl) wavefunction. The fluorine effect of the "octant rule" for the first absorption band of the carbonyl chromophore has been confirmed. It is shown that the strong dependence of the electric transition moment upon substitution is mainly responsible for the sign-reversal in the circular dichroism of the absorption band.