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    Area of Science:

    • Quantum Chemistry
    • Computational Chemistry
    • Chemical Physics

    Background:

    • Scalar fields are traditional tools in quantum chemistry for analyzing molecular properties.
    • Existing methods often struggle to capture dynamic changes in fluxional systems.
    • There is a need for descriptors that can analyze both bonding and noncovalent interactions simultaneously.

    Purpose of the Study:

    • To demonstrate the utility of the Density Overlap Region Indicator (DORI) for analyzing dynamic molecular systems.
    • To extend the application of DORI beyond static analyses in quantum chemistry.
    • To investigate geometrical and electronic signatures in highly fluxional molecules using DORI.

    Main Methods:

    • Application of the Density Overlap Region Indicator (DORI) to molecular systems.
    • Analysis of covalent bonding and noncovalent interactions within a unified framework.
    • Utilizing DORI to study temperature-dependent phenomena and fluctuating electronic pathways.
    • Postprocessing of large datasets and comparison with low-dimensional representations.

    Main Results:

    • DORI successfully identifies covalent bonding and noncovalent interactions in the same value range.
    • The descriptor captures distinct π-stacking interactions in a dithiocyclophane.
    • DORI fingerprints CH-π and π-π interactions in a rotating molecular rotor.
    • The fluctuating π-conjugation pathway of a photochromic torsional switch is examined.

    Conclusions:

    • DORI is a versatile tool for analyzing complex, fluxional molecular systems.
    • The descriptor provides valuable insights into the interplay of bonding and noncovalent interactions.
    • DORI facilitates the understanding of dynamic electronic and geometrical changes in molecules.