1. Photochemical ring-opening reactions of oxirane with the Ehrenfest force topology.
- Author
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Nie, Xing, Filatov, Michael, Kirk, Steven R., and Jenkins, Samantha
- Subjects
- *
ETHYLENE oxide , *STRAINS & stresses (Mechanics) , *SYMMETRY breaking , *RING-opening reactions , *SYMMETRY groups - Abstract
[Display omitted] • Ehrenfest Force F (r) applied to the two C-O ring-opening photo-reactions of oxirane. • Ehrenfest Force trajectories and hybrid stress tensor trajectory calculated with the F (r) BCP s. • Torsion of the CH 2 group facilitated the photo-reaction pathway towards the CI. • Torsion of CH 2 group induced symmetry breaking evident from S 0 and S 1 F (r) trajectories. • Agreement found between the Ehrenfest Force and hybrid stress tensor trajectories. Ehrenfest Force F (r) trajectories were constructed for the C-O ring-opening photo-reactions of oxirane. The F (r) trajectories were constructed in an eigenvector-space corresponding to bond-flexing, bond-twist and bond-anharmonicity associated with the least and most preferred directions of charge density accumulation and bond critical point (BCP) sliding respectively. The presence of the torsion of a CH 2 group for one of the photo-reactions led to greater symmetry breaking and greater reaction pathway preference. Consistency was found from hybrid Ehrenfest Force F (r) trajectories that were constructed using the Ehrenfest Force F (r) BCP s and the stress tensor eigenvectors. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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