Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.

ABSTRACT: The interaction energies of nine XH···π (X = C, N, and O) benzene-containing van der Waals complexes were analyzed, at the atomic and fragment levels, using QTAIM multipolar electrostatics and the energy partitioning method interacting quantum atoms/fragment (IQA/IQF). These descriptors were paired with the relative energy gradient method, which solidifies the connection between quantum mechanical properties and chemical interpretation. This combination provides a precise understanding, both qualitative and quantitative, of the nature of these interactions, which are ubiquitous in biochemical systems. The formation of the OH···π and NH···π systems is electrostatically driven, with the Q_zz component of the quadrupole moment of the benzene carbons interacting with th

SUBMITTER: Triestram L 

PROVIDER: S-EPMC10535255 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature