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

Autor:	Ayelet Regev, B. Endeward, Haim Levanon, Jonathan L. Sessler, Martin Plato, Klaus Möbius
Rok vydání:	1994
Předmět:	Sodium Radical Inorganic chemistry Texaphyrin General Physics and Astronomy chemistry.chemical_element Alkali metal Ion Crystallography chemistry Triple-resonance nuclear magnetic resonance spectroscopy Molecular orbital Physical and Theoretical Chemistry Hyperfine structure
Zdroj:	Chemical Physics Letters. 226:151-158
ISSN:	0009-2614
DOI:	10.1016/0009-2614(94)00694-6
Popis:	Liquid solution ENDOR and TRIPLE resonance experiments have been performed on texaphyrin radical anions generated by sodium reduction in tetrahydrofuran. Six proton and two nitrogen hyperfine couplings could be determined, including their signs. The results were compared with theoretical isotropic hyperfine 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 macrocycle is replaced by sodium.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::cf8dd5630c08ef017a9c3d4a9ef20c18 https://doi.org/10.1016/0009-2614(94)00694-6 Zobrazit plný text záznamu