<i>Ab initio</i> trajectory surface-hopping dynamics studies of excited-state proton-coupled electron transfer reactions in trianisoleheptazine–phenol complexes-Reference-Cited by-同舟云学术

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

Published:2022 Issue:26 Volume:24 Page:15925-15936
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Huang Xiang¹^ORCID,Domcke Wolfgang¹^ORCID

Affiliation:

1. Department of Chemistry, Technical University of Munich, D-85747 Garching, Germany

Abstract

Ab initio surface-hopping dynamics simulations provide temporally and structurally resolved insight into the photoinduced proton-coupled electron transfer reaction in hydrogen-bonded complexes of trianisoleheptazine with phenol and methoxyphenol.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01262F

Reference51 articles.

1. A metal-free polymeric photocatalyst for hydrogen production from water under visible light

2. Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?

3. A review on g-C 3 N 4 -based photocatalysts