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    Area of Science:

    • Computational Chemistry
    • Quantum Chemistry
    • Molecular Modeling

    Background:

    • Hydrogen bonds (H-bonds) are crucial in molecular systems, but their stability, especially in dynamic environments, requires robust characterization.
    • Existing methods may not fully capture the transient nature of H-bonds during molecular fluctuations.
    • Water hexamers exhibit diverse isomeric structures (Ring, Book, Cage, Prism) with varying H-bond network dynamics.

    Purpose of the Study:

    • To investigate the stability of hydrogen bonds in various water hexamer isomers under structural perturbations.
    • To develop and validate a novel, automated method for quantifying H-bond stability based on electron density analysis.
    • To provide refined criteria for characterizing H-bond disappearance in molecular systems.

    Main Methods:

    • Generation of a database of 4544 electron densities for four water hexamer isomers, simulating dynamic behavior through geometric distortions.
    • Application of the Quantum Theory of Atoms in Molecules (QTAIM) for topological analysis of electron densities.
    • Development of a new stability metric, the 'bond occurrence rate', and an automated algorithm (BondMatcher) for its computation using geometry-aware partial isomorphism estimation.

    Main Results:

    • A comprehensive database of perturbed water hexamer electron densities was created.
    • The bond occurrence rate successfully quantifies H-bond stability and identifies electron densities lacking H-bond paths.
    • The topological analysis framework corroborates experimental findings and refines geometrical criteria for H-bond disappearance.

    Conclusions:

    • The developed bond occurrence rate and BondMatcher algorithm offer an effective, automated approach to assess H-bond stability.
    • This method aids in identifying transient H-bonds and provides insights into molecular dynamics.
    • The findings contribute to a better understanding of H-bond behavior in molecular systems, complementing experimental observations.