ArticleACS omega2026
Unveiling the Electronic and Optoelectronic Behavior of Phenothiazine Derivatives through Theoretical Insights.
Article in ACS omega, 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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Authors and funding
6 authors.
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Abstract
A series of phenothiazine-based donor-π-acceptor derivatives (PTZ1-PTZ10) were systematically designed and investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) to elucidate structure-property relationships governing their optoelectronic performance. Strategic incorporation of aryl substituents with varying electronic character enables fine-tuning of molecular planarity, Frontier orbital energies and intramolecular charge transfer (ICT). Frontier molecular orbital analysis reveals efficient donor-acceptor separation across the series, with reduced band gaps and enhanced delocalization observed for PTZ6-PTZ10, promoting stronger ICT and improved light-harvesting capability. TD-DFT results indicate pronounced bathochromic shifts and high oscillator strengths for these derivatives, with absorption extending toward the visible region. Solvent-dependent studies further confirm strong solvatochromic behavior, highlighting the stabilization of charge-transfer excited states in polar environments. Excited-state analysis shows small singlet-triplet energy gaps (Δ
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