Dataset Information

Behaviour of the XH--π and YX--π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations.

ABSTRACT: The dynamic and static nature of XH-*-π and YX-*-π in the coronene π-system (π(C₂₄H₁₂)) is elucidated by QTAIM dual functional analysis, where * emphasizes the presence of bond critical points (BCPs) in the interactions. The nature of the interactions is elucidated by analysing the plots of the total electron energy densities H _b(r _c) versus H _b(r _c) - V _b(r _c)/2 [=(ħ ²/8m)∇² ρ _b(r _c)] for the interactions at BCPs, where V _b(r _c) are the potential energy densities at the BCPs. The data for the perturbed structures around the fully optimized structures are

SUBMITTER: Hayashi S

PROVIDER: S-EPMC9080335 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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Dataset Information

Behaviour of the XH--π and YX--π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

Behaviour of the XH-*-π and YX-*-π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Behaviour of the XH--π and YX--π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations.