ArticleACS physical chemistry Au2026
Tuning Spectral Properties of Anthracenes through Substitution.
Article in ACS physical chemistry Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Heteroatom substitution offers a powerful means of tuning the spectral properties of acenes, yet a general structure-property relationship valid across different heteroacene families has been lacking. In this study, we extend a previously applied analysis based on the algebraic diagrammatic construction scheme for electronic excitations (ADC) framework to a broader family of heteroacenes, including aza-, phospha-, and halogen-substituted anthracenes. Decomposition of the ADC diagonal elements and the corresponding perturbative effects from ADC(2) → ADC-(1) → ADC(0) reveals orbital energy differences as the primary driver of excited state mixing and thus of the resulting oscillator strengths. This uncovers how substituent type and position shapes spectral intensities of the low-lying ππ* electronic transitions, namely,
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