Theoretical Understanding of the Long-Range Proton Transfer Mechanism in 7-Hydroxy Quinoline-Based Molecular Switches: Varma’s Proton Crane and Its Analogues

Herein, the detailed mechanism of intramolecular proton transfer in molecular switches, constructed from 7-hydroxy quinoline substituted in the eight-position C–C single axle, connected to three different proton cranes (morpholine, piperidine, and 1,3,5-dioxazine), was investigated by means of theoretical chemistry. The theoretical interpretation of the rotational mechanism and its stable structures were proposed for the well-known Varma's proton crane, based on morpholine molecule. The reliability of the theoretical simulations was confirmed by the available literature data from time-dependent IR measurements.