Photochemical ring-opening reactions of oxirane with the Ehrenfest force topology

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 bondanharmonicity 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 CH2 group for one of the photoreactions 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) BCPs and the stress tensor eigenvectors.

Automated summary

In this study, Ehrenfest Force F(r) trajectories were used to investigate the C-O ring-opening photo-reactions of oxirane, revealing that the torsion of a CH2 group led to pathway preference. The consistency was found from hybrid Ehrenfest Force F(r) trajectories constructed using BCPs and stress tensor eigenvectors.