π-Conjugated diradical compounds, featuring unique unsaturated valences and radical centres in
the ground state, are fundamentally important for understanding the nature of chemical bonds and
have potential applications in material science [1]
. During the last decade, there has been an
increasing interest in the rationalization of how the structural changes stabilize (or destabilize)
the diradical system. The tunability of the diradical character has been studied for different
structural motifs such as the substitution pattern of lateral groups[2], the elongation of the
conjugated core[3] or the molecular isomerism[4], among others. In this sense, we have recently
reported an experimental/theoretical study of a family of carbazole-based diradicaloids with
dicyanomethylene (DCM) groups incorporated via para (p-Cz and p-ICz) or meta positions (mCz and m-ICz) aiming to investigate how external stimuli impact on the molecular structure and
supramolecular organization, and thus on the resulting optical and electronic properties. In
addition, we theoretically investigate at the DFT level a set of ten indolocarbazole-based isomers
substituted with DCM groups to disclose how their chemical reactivity and physical properties
are affected by isomerism and different substitution pattern.
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