The local spin-density LSD functional and Perdew᎐Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange᎐correlat
Substituent and ring size dependence of the coupling constant
✍ Scribed by M. J. Collins; P. M. Hatton; S. Sternhell; C. W. Tansey
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 347 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
The magnitude of the 45 proton-proton coupling constant across the fragment CH3-C-C-H (a probe of the bond order between the central spz-sp2 hybridized carbon atoms) has been found to be essentially independent of substitution on a toluene fragment and on the size of the ring containing the ortho-allylic fragment. The coupling constant is sensitive to direct substitution on the ortho-allylic fragment, especially where the substituent is placed tr to the methyl group.
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