✦ LIBER ✦
Correlation effects on cis—trans energy differences in open-shell systems: The hoco radical as an example
✍ Scribed by A.D. McLean; Y. Ellinger
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 324 KB
- Volume
- 98
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Ab initio SCF and Cl calcuUions have shown that the most important factor in detcrmini~ the relative energies of conformational icomers in free radicals is the movement of electron densit> into the sin& occupied orbital. This is most favorable uhcn .m electron pair is situated trans to the radical site (tram correlation effect). In the HOC0 radical we find that thr trdns isomer is murc stable thdn the cis by 3.3 kcal/mol \khile SCF calculations yield virtually no energy difference be-t\scen the two isomers