Tailoring intersystem crossing in phosphorus corroles through axial chalcogenation: a detailed theoretical study

Intersystem crossing (ISC) of visible-light absorbing metal-free corrole macrocycles can be greatly tuned by means of suitable chemical functionalization. Axially chalcogenated phosphorus corrole derivatives (X&z.dbd;PCs; X = O, S, Se) are expected to show large spin-orbit coupling (SOC) via the...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-11, Vol.26 (43), p.27466-27477
Hauptverfasser:	Tedy, Annette Mariya, Manna, Arun K
Format:	Artikel
Sprache:	eng
Schlagworte:	Continuum modeling Dynamic stability Electromagnetic absorption Fluorescence Gibbs free energy Molecular orbitals Phosphorescence Phosphorus Solvent effect Spin-orbit interactions Toluene
Online-Zugang:	Volltext
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