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Structure of expanded porphyrins: electron-nuclear multiple resonance and molecular orbital studies of texaphyrin anion radicals in solution

✍ Scribed by B. Endeward; A. Regev; M. Plato; H. Levanon; J.L. Sessler; K. Möbius

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
465 KB
Volume
226
Category
Article
ISSN
0009-2614

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✦ Synopsis

Liquid solution ENDOR and TRIPLE resonance experiments have been performed on tcxaphyrin radical anions generated by sodium reduction in tctrahydrofuran. Six proton and two nitrogen hyperfine couplings could be determined, including their signs. The results were compared with theoretical isotropic hypcrfine couplings. They were calculated for energy-minimized texaphyrin structures, including the sodium metallo-derivative, by state-of-the-art SCF-MO methods (RHF-INDO/SP). This comparison suggests that in the course of the alkali metal reduction of texaphyrin the acidic hydrogen in the macrocyclc is replaced by sodium.

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