Design of an open-shell nitrogen-centered diradicaloid with tunable stimuli-responsive electronic properties

• DOI: 10.1038/s42004-022-00747-8
• Publication Date: 2022-10-14T08:03:01Z
• Authors: Bin Huang; Hao Kang; Chang-Wei Zhang; Xiao-Li Zhao; Xueliang Shi; Hai-Bo Yang
• Keywords: Open shell

Organic diradicaloids usually display an open-shell singlet ground state with significant diradical character (y0) which endow them intriguing physiochemical properties and wide applications. In this study, we present the design of nitrogen-centered diradicaloid can reversibly respond to multiple stimuli tunable chemo-physical properties. 1a was successfully synthesized through a simple high-yielding two-step synthetic strategy. Both experimental calculated results indicated that displayed small singlet-triplet energy gap (ΔES-T = -2.311 kcal mol-1) modest (y0 0.60). Interestingly, demonstrated undergo reversible Lewis acid-base reaction form adducts, proven effectively tune ground-state electronic structures as well its spin density distributions. Based on this, succeeded in devising photoresponsive system based commercially available photoacid merocyanine (MEH). We believe our studies including molecular methodology stimuli-responsive organic will open up new way develop even intelligent-responsive diradicaloid-based materials.