Photorearrangement of [8]-2,6-Pyridinophane N-Oxide.

Evan E Hurlow Janice B Lin Morris J DweckSelbi NuryyevaZhengao FengTyler K AllredKendall N Houk Patrick G Harran

Published in: Journal of the American Chemical Society (2020)

Reaction pathways operative when pyridinophane N-oxides are photoirradiated have been studied using time course analyses and careful isolation of photolabile intermediates with support from DFT calculations. Based on the data and the isolation of two previously unknown heterocyclophanes, we outline a unified mechanistic scheme that explains competing processes under varying photochemical conditions.

Keyphrases

density functional theory
molecular dynamics
electronic health record
molecular dynamics simulations
big data
molecular docking
machine learning
artificial intelligence
data analysis
deep learning