Nonadiabatic ab initio chemical reaction dynamics for the photoisomerization reaction of 3,5-dimethylisoxazole via the S 1 electronic state
Year: 2024
Type: article
Abstract: ). In the pathway leading to the main product, azirine formation, the 5-membered ring retains a planar structure while undergoing a non-adiabatic transition with an increasing N-O bond distance. Furthermore, it was verified that a 1,2-shift takes place in the pathway that results in the production of ketenimine, causing a nonadiabatic transition.
DOI: 10.1039/d4cp03137g
Authors: Mizuki Kimura, Shinkoh Nanbu
Institution: Sophia University
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4404546561