Zur Berechnung der π-Elektronensysteme von protomeren Formen heterocyclischer Verbindungen

Problems associated with the protolytic equilibria of thionine and related molecules in'their lowest excited electronic states were investigated. The theoretical arguments are based on semi-empirical SCF MO (CI) calculations for the n-electronic system of these molecules; all singly excited configurations were included in the CI. The results indicate that the basic form of thionine in its ground, first excited singlet and lowest triplet state is protonated at the heterocyclic N atom. The difference of the pK values of these three states can be explained in terms of the calculated charge densities. The photochemical reactivity of the lowest triplet of the acidic form of thionine ('TH,'+) differs greatly from that of the lowest triplet of the basic form VTH+). Some arguments for the assignment of nn* character to 3TH,*+ and mr* character to 3TH+ are advanced.

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Zur Berechnung der π-Elektronensysteme von protomeren Formen heterocyclischer Verbindungen

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Acridine — ihre physikochemische und biochemische Bedeutung Eine Betrachtung anläßlich der Entdeckung des Acridins vor 100 Jahren Teil I

Acridine — ihre physikochemische und biochemische Bedeutung Eine Betrachtung anläßlich der Entdeckung des Acridins vor 100 Jahren Teil I

A Theoretical Treatment of the Electronic States of Thionine and Related Molecules

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