Nonadiabatic molecular dynamics simulations for ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2<i>H</i>-chromene-Reference-Cited by-同舟云学术

Nonadiabatic molecular dynamics simulations for ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2H-chromene

Published:2023 Issue:45 Volume:25 Page:31363-31373
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wang He¹,Yang Tianhe¹,Li Yuechun¹,Yu Le¹,Lei Yibo¹^ORCID,Zhu Chaoyuan²³^ORCID

Affiliation:

1. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an, Shaanxi, 710127, P. R. China

2. Department of Applied Chemistry and Institute of Molecular Science, National Yang Ming Chiao-Tung University, Hsinchu 30010, Taiwan

3. Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Environment, South China Normal University, Guangzhou 51006, P. R. China

Abstract

Potential energy surface profiles for ground state and the first excited-state of 2,2-diphenyl-2H-chromene (DPC) including two conical intersections that govern the ring-opening and photoisomerization reaction dynamics of the DPC system.

Funder

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

Education Department of Shaanxi Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP04132H

Reference53 articles.

1. New concepts in photochemistry and photophysics: Photochromic and other type molecules

2. Phenomenon to functions: Photochromism of diarylpyrans, spectrokinetic properties and functional materials

3. Molecular photoswitches in aqueous environments

4. On-Demand Control of the Photochromic Properties of Naphthopyrans

5. Development of photochromic fused 2H-naphthopyrans with promising thermal fading rates