Investigates isomerism in porphyrins, indicating guidance for rational design of functional porphyrinoids.
bands, enabling clear structure-property relationships between substitution patterns, oscillator strengths, and singlet oxygen generation. Overall, this work establishes reliable DFT protocols for describing complex isomerism and photophysical behavior in porphyrin-based organic systems, guidance for the rational design of functional porphyrinoids.
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Urrutia-Fernández et al. (2026) studied this question.
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