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Porphyryne.

Abhik GhoshJeanet Conradie
Published in: ACS omega (2022)
Density functional theory calculations with the B3LYP*-D3 method with large STO-QZ4P basis sets unambiguously predict a singlet ground state for Zn-porphyryne. However, the calculations also predict a low singlet-triplet gap of about 0.4 eV and a high adiabatic electron affinity of 2.4 eV. Accordingly, the reactivity of porphyryne species may be dominated by electron transfer, hydrogen abstraction, and proton-coupled electron transfer processes.
Keyphrases
  • electron transfer
  • density functional theory
  • molecular dynamics
  • energy transfer
  • heavy metals
  • risk assessment