Ab initio trajectory surface-hopping dynamics studies of excited-state proton-coupled electron transfer reactions in trianisoleheptazine–phenol complexes

Abstract

The excited-state proton-coupled electron-transfer (PCET) reaction in hydrogen-bonded complexes of trianisole-heptazine (TAHz), a chromophore related to polymeric carbon nitrides widely used in hydrogen-evolution photocatalysis, with several phenol derivatives were recently...

Temperature effects on the internal conversion of excited adenine and adenosine

“…The time this threshold was reached was taken as an indicator of internal conversion time to the ground state, a common practice in surface hopping dynamics using single-reference methods. 19,34–36…”

Surface hopping modeling of charge and energy transfer in active environments

“…199 used Belyaev–Lebedev surface hopping (see Section 2) combined with ADC(2) to investigate how photoexcited pyridine could extract a hydrogen atom from a hydrogen-bonded water molecule within water clusters. More recently, Huang and Domcke 200 used Belyaev–Lebedev surface hopping with TDDFT to investigate PCET reactions in hydrogen-bonded complexes of trianisoleheptazine, a chromophore related to hydrogen-evolution photocatalysis. Using FSSH and ADC(2), Chaiwongwattana et al .…”

Surface hopping modeling of charge and energy transfer in complex environments

“…One of these investigations involved photoinduced electron transfer followed by double proton transfer in flavin blue-light (BLUF) photoreceptors. 178,179 They used Tamm-Dancoff approximation (TDA)/MM dynamics to propagate the system exclusively on S1 due to computational costs. After both proton transfers, the ground state acquires a diradical character.…”