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The donor-acceptor exchange (DAE) is a significant hydrogen bond networkrearrangement (HBNR) mechanism because it can lead to the change of hydrogenbond direction. In this work, we report a new DAE mechanism found in watertrimer that is realized by sequential flipping (SF) of all molecules ratherthan the well-known proton transfer (PT) process. Meanwhile, the SF process hasa much smaller potential barrier (0.262 eV) than the previously predictedcollective rotation process (about 1.7 eV), implying that SF process is a mainflipping process that can lead to DAE. Importantly, high-precision ab initiocalculations show that SF-DAE can make the water ring to show a clear chiraldifference from PT-DAE, which brings the prospect of distinguishing the twoconfusing processes based on circular dichroism spectra. The reaction rateanalysis including the quantum tunneling indicates an obvioustemperature-dependent competitive relationship between SF and PT processes,specifically, the SF process dominates above 65 K, while the PT processdominates below 65 K. Therefore, in most cases, the contribution for DAE mainlycomes from the flipping process, rather than the PT process as previouslythought. Our work enriches the understanding of the DAE mechanism in watertrimer and provides a piece of the jigsaw that has been sought to the HBNRmechanism.

Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer