Work

Machine learning photodynamics reveal intersystem-crossing-driven ladderdiene ring opening

Year: 2025

Type: article

Abstract: intersystem crossings in 20 ps. The trajectories predict that the quantum yield to carbonyl-functionalized COT is 89%, suggesting the light-induced ring-opening reaction of 1 is highly efficient. This work demonstrates a predictive ML-photodynamics application for photochemical reaction design.

Source: Chemical Science

DOI: 10.1039/d4sc07395a

Authors: Zhendong Li, Haijun Fu, Steven A. Lopez, Jingbai Li

Institutions: Shenzhen Polytechnic University, Zhejiang Sci-Tech University, Northeastern University

Language: English

Topic: Chemical Reactions and Mechanisms

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond