Nature of intramolecular O-H⋯π interactions as elucidated by QTAIM dual functional analysis with QC calculations.

ABSTRACT: The intrinsic dynamic and static nature of intramolecular OH-*-π interactions is elucidated using a QTAIM dual functional analysis (QTAIM-DFA) after clarifying the structural features. Asterisks (*) are employed to emphasize the presence of bond critical points (BCPs) on the bond paths (BPs), which correspond to the interactions in question. Data from the fully optimized structures correspond to the static nature of the interactions. In our treatment, data from the perturbed structures, which are based around the fully optimized structure, are employed for the analysis in addition to those from the fully optimized structure, which represent the dynamic nature of the interaction. Seven intramolecular OH-*-C(π) interactions were detected in six-membered rings, with six BPs and BCPs for each,

SUBMITTER: Hayashi S 

PROVIDER: S-EPMC9064312 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature