Internal conversion and intersystem crossing in α,β-enones: a combination of electronic structure calculations and dynamics simulations-Reference-Cited by-同舟云学术

Internal conversion and intersystem crossing in α,β-enones: a combination of electronic structure calculations and dynamics simulations

Published:2016 Issue:9 Volume:18 Page:6931-6945
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cao Jun¹²³⁴⁵,Xie Zhi-Zhong⁶⁷⁸⁹¹⁰

Affiliation:

1. Guizhou Provincial Key Laboratory of Computational Nano-material Science

2. Guizhou Education University

3. Guiyang

4. China

5. Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology

6. Department of Chemistry

7. School of Chemistry

8. Chemical Engineering and Life Sciences

9. Wuhan University of Technology

10. Wuhan 430070

Abstract

The geometrical constraint of the ring gives rise to a smaller spin–orbital coupling in the singlet–triplet crossing region, resulting in a lower intersystem crossing rate.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP06833A

Reference85 articles.

1. Organic Molecules in the Interstellar Medium, Comets, and Meteorites: A Voyage from Dark Clouds to the Early Earth

2. D. Arntz , A.Fischer, M.Hoeopp, S.Jacobi, J.Sauer, T.Ohara, T.Sato, N.Shimizu and H.Schwind, Acrolein and Methacrolein, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, 2012

3. Detection of Acrolein-Derived Cyclic DNA Adducts in Human Cells by Monoclonal Antibodies

4. Cigarette Smoke Component Acrolein Modulates Chromatin Assembly by Inhibiting Histone Acetylation

5. D. I. Schuster , in The chemistry of enones, ed. S. Patai and Z. Rappoport, Wiley, Chichester UK, 1989, ch. 15

Cited by 26 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Tropospheric Photochemistry of 2-Butenedial: Role of the Triplet States, CO and Acrolein Formation, and the Experimentally Unidentified Carbonyl Compound—Theoretical Study;Molecules;2024-01-24

2. Molecular phosphorescence enhancement by the plasmon field of metal nanoparticles;Physical Chemistry Chemical Physics;2024

3. Simulation of the non-adiabatic dynamics of an enone-Lewis acid complex in an explicit solvent;Physical Chemistry Chemical Physics;2024

4. Relativistic Effects on Photodynamical Processes;Comprehensive Computational Chemistry;2024

5. Channel Competition and Control of Relaxation Pathways in S₁ State of Acrolein: Role of Conical Intersection and Surface Crossing;The Journal of Physical Chemistry A;2023-10-06