Temperature-dependent nuclear magnetic resonance spectrum of octamethylsemibullvalene
β Scribed by F.A.L. Anet; G.E. Schenck
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- French
- Weight
- 639 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0040-4039
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π SIMILAR VOLUMES
## Abstract The high temperature ^13^C NMR spectra of the methyl esters of deuteroporphyrinβIX and protoporphyrinβIX, and octaethylporphyrin show sharp discrete signals for the inner macrocycle carbon resonances. The temperature dependence of these shifts is discussed.
We present a complete ab initio nuclear magnetic resonance spectrum. All parameters in the spin Hamiltonian have been determined from a single restricted active space (RAS) multiconfigurational self-consistent field (MCSCF) wavefunction. All contributions to the indirect nuclear spin-spin coupling c