<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}

constructed potential energy profile for S₀ and S₁ states for 1-enol system, with O₁–H₂ and O₄–H₅ bond distances fixed, obtained by DFT and TDDFT methods, respectively.