The Journal of chemical physics
Evaluation of sulfur and selenium substituents to induce the heavy atom effect in metal-free porphyrins.
Wichien Sang-Aroon, Alessandra Gilda Ritacca, Marirosa Toscano, Marta Erminia Alberto, Nino Russo
Published: 202510.1063/5.0272734
Abstract
The effects of the incorporation of oxygen, sulfur, selenium, and tellurium into the porphyrin core over nitrogen have been explored using density functional theory (DFT) and its time-dependent and quadratic response implementations (TDDFT and QR-TDD…
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