<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}

Relative structures for 1-enol, 1-spt, 1-dpt, and their non-hydrogen bonding 1-open forms, where dual intramolecular hydrogen bonds are referred to as O₁– H 2 ⋯ N 3 and O₄– H 5 ⋯ N 6 for 1-enol configuration, respectively.