The formation of biimidazoldiium structures by the introduction of methyl substituents on the N atoms at the 3 and 3' positions of 2,2'-biimidazoles led to increments in the Stokes shift of these structures. Based on time-dependent density functional theory (TDDFT) calculations, the imidazolium rings become distorted and the N atoms of the imidazolium rings underwent structural changes through sp to sp rehybridization in the excited states.
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| http://dx.doi.org/10.1021/acs.orglett.8b01376 | DOI Listing |
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