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- W2090624781 endingPage "581" @default.
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- W2090624781 abstract "Aus den ESR-Spektren spezifisch mit 13C und 33S markierter Derivate werden die Kopplungskonstanten dieser Kerne im Di-tert-butyl-monothiosemidion- (1−˙) und -dithiosemidion-Radikalanion (2−˙) bestimmt. Letzteres entsteht bei der Einelektronen-Reduktion von 3,4-Di-tert-butyl-1,2-dithiet. Aus den Kopplungs-konstanten – insbesondere den anisotropen Werten – werden die Spindichten erhalten. – Mit Hilfe des semi-empirischen MNDO/Cl- und MINDO 3/Cl-Verfahrens unter Einbeziehung der Konfigurationswechselwirkung (Cl) werden die Geometrien der betrachteten Moleküle sowie theoretische Spindichten ermittelt und den experimentellen Daten gegenübergestellt. Coupling constants of the 13C and 33S nuclei are determined from the ESR spectra of specifically labelled di-tert-butyl-monothiosemidione (1−˙) and -dithiosemidione (2−˙) radical anions, the latter being formed on one-electron reduction of 3,4-di-tert-butyl-1,2-dithiete. Spin densities are calculated from these coupling constants and, especially, from the anisotropic values. – Using the semi-empirical MNDO/Cl and MINDO3/Cl methods including configurational interaction (Cl) the geometries and theoretical spin densities are determined and discussed in terms of the experimental values." @default.
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- W2090624781 date "1987-04-01" @default.
- W2090624781 modified "2023-09-25" @default.
- W2090624781 title "Thioketyle, 9 ESR‐Untersuchungen und semi‐empirische MO‐Rechnungen an aliphatischen Mono‐ und Dithiosemidion‐Radikalanionen" @default.
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- W2090624781 doi "https://doi.org/10.1002/cber.19871200418" @default.
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