Title

Tuning ground states of Bis(triarylamine) Dications: from a closed-shell singlet to a diradicaloid with an excited triplet state

RIS ID

108717

Publication Details

Su, Y., Wang, X., Zheng, X., Zhang, Z., Song, Y., Sui, Y., Li, Y. & Wang, X. (2014). Tuning ground states of Bis(triarylamine) Dications: from a closed-shell singlet to a diradicaloid with an excited triplet state. Angewandte Chemie International Edition, 53 (11), 2857-2861.

Abstract

Three bis(triarylamine) dications were isolated by using weakly coordinating anions. Their electronic structures in the ground state were investigated by various experiments in conjunction with theoretical calculations. The ground-state electronic structures of these species were tunable by substituent effects, with two of them as closed-shell singlets and one of them as an open-shell singlet in the solid state. The excited state of the latter is thermally accessible, indicated by EPR and SQUID measurements. The work provides a new and stable diradicaloid structure motif with an excited triplet sate. Getting excited: The ground-state electronic structures of three bis(triarylamine) dications (R=H, Me, OMe), which were isolated using weakly coordinating anions and investigated experimentally and theoretically, were tunable by substituent effects. The work provides a new and stable diradicaloid structure motif with an excited triplet state. CS=closed-shell singlet, OS=open-shell singlet, T=excited triplet.

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Link to publisher version (DOI)

http://dx.doi.org/10.1002/anie.201309458