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Intramolecular excited state proton transfer in Mannich base - 3,5,6-trimethyl-2(N,N'-diethylaminomethyl) phenol.
Autorzy
Rok wydania
1993
Czasopismo
Journal of Photochemistry and Photobiology A-Chemistry
Numer woluminu
72
Strony
123-132
DOI
10.1016/1010-6030(93)85019-5
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Steady state fluorescence spectra of 3,5,6-trimethyl-2(N,N′-diethylaminomethyl) phenol (I) in various solvents at room temperature and in n-propanol solution at low temperature were investigated. Dual fluorescence was only observed in polar solvents. It was attributed to the existence of two tautomeric forms in the excited state: the molecular and ionic forms of the intramolecular hydrogen bond of I. Ground state semiempirical structure optimization was performed within the GRINDOL, MNDO, MINDO/3, AM1 and PM3 techniques. Only AM1 and PM3 gave a reasonable geometry of the hydrogen-bonded chelate ring. For these geometries calculation of the electronic excited states by the GRINDOL-CI method confirmed the 1Lb, state as the lowest emitting state in the hydrogen-bonded form of I. The existence of single and double fluorescence in non-polar and polar solvents respectively was correctly reproduced by the GRINDOL-CI procedure.
Adres publiczny
https://doi.org/10.1016/1010-6030(93)85019-5
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