Surprising Dynamics Phenomena in the Diels–Alder Reaction of C60 Uncovered with AI

We performed an extensive artificial intelligence-accelerated quasi-classical molecular dynamics investigation of the time-resolved mechanism of the Diels–Alder reaction of fullerene C60 with 2,3-dimethyl-1,3-butadiene. In a substantial fraction (10%) of reactive trajectories, the larger C60 noncova...

Full description

Saved in:
Bibliographic Details
Published in:Journal of organic chemistry 2024-10, Vol.89 (20), p.15041-15047
Main Authors: Hou, Yi-Fan, Zhang, Quanhao, Dral, Pavlo O.
Format: Article
Language:English
Subjects:
cycloaddition reactions
ethylene
fullerene
molecular dynamics
organic chemistry
probability
quantum mechanics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!