Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI DOI Creative Commons

Yi-Fan Hou,

Quanhao Zhang, Pavlo O. Dral

et al.

Published: June 20, 2024

Our recently developed physics-informed active learning allowed us to perform extensive AI-accelerated quasi-classical molecular dynamics investigation of the time-resolved mechanism Diels–Alder reaction fullerene C60 with 2,3-dimethyl-1,3-butadiene. In a substantial fraction (10%) reactive trajectories, larger non-covalently attracts 2,3-dimethyl-1,3-butadiene long before barrier so that diene undergoes series complex motions including roaming, somersaults, twisting, and twisting somersaults around until it aligns itself pass over barrier. These complicated processes could be easily missed in typically performed quantum chemical simulations shorter fewer trajectories. After passing barrier, bonds take longer form compared simplest prototypical ethene 1,3-butadiene despite high similarities transition states widths evaluated intrinsic coordinate (IRC) calculations.

Language: Английский

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI DOI Creative Commons

Yi-Fan Hou,

Quanhao Zhang, Pavlo O. Dral

et al.

Published: June 20, 2024

Our recently developed physics-informed active learning allowed us to perform extensive AI-accelerated quasi-classical molecular dynamics investigation of the time-resolved mechanism Diels–Alder reaction fullerene C60 with 2,3-dimethyl-1,3-butadiene. In a substantial fraction (10%) reactive trajectories, larger non-covalently attracts 2,3-dimethyl-1,3-butadiene long before barrier so that diene undergoes series complex motions including roaming, somersaults, twisting, and twisting somersaults around until it aligns itself pass over barrier. These complicated processes could be easily missed in typically performed quantum chemical simulations shorter fewer trajectories. After passing barrier, bonds take longer form compared simplest prototypical ethene 1,3-butadiene despite high similarities transition states widths evaluated intrinsic coordinate (IRC) calculations.

Language: Английский

Citations

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