<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}

RDG versus sign ( λ 2 ) ρ as well as low-gradient (s = 0.50 a.u.) isosurface (lower panel) for ground-state 1-enol system. Interactions can be seen below corresponding RDG (red: steric effect; blue: hydrogen bonding effect; green: VDW effect.).