<i>Ab initio</i> investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

Wang Yu-Sheng^{1, †}, Jia Min¹, Zhang Qiao-Li¹, Song Xiao-Yan¹, Yang Da-Peng^{1, 2}

Corresponding frontier molecular orbitals (HOMO and LUMO) for 1-enol system based on TDDFT/B3LYP theoretical level.