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The cooperative effect plays a significant role in understanding theintermolecular donor-acceptor interactions of hydrogen bonds (H-bonds,D-H...A). Herein, using the benchmark method of high-precision ab initio, thewell-known cooperative effect is reproduced in elementary H-bonded systems withdifferent D and A atoms. That is, with the decreasing of intermoleculardistance, the D-H bond length first increases and then decreases, while theH...A bond length decreases. On the contrary, when D and A are the same, as theintermolecular distance decreases, the D-H bond length decreases withoutincreasing, which is referred to as the uncooperative effect. Further analysesconclude that compared to cooperative H-bonded systems, uncooperative systemsat their respective equilibrium position have a larger core-valence bifurcation(CVB) index (>0.022) and lower binding energies (<0.25 eV), showing a clearlinear inverse relationship related to H-bond strength. Therefore, theintermolecular non-H-bonding interactions are predicted to reflect theuncooperative characteristics, which is confirmed by high-precision ab initiocalculations. These findings provide a direction for the comprehensiveunderstanding of H-bonds.

The generality of uncooperative and cooperative effects in elementary hydrogen-bonded systems