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A computational study on the stacking interaction in quinhydrone.

María J González Moa¹, Marcos Mandado, Ricardo A Mosquera

¹Dpto. Química Física, Facultade de Química, Universidade de Vigo, Lagoas-Marcosende s/n, 36310-Vigo, Galicia, Spain.

The Journal of Physical Chemistry. A

|February 21, 2007

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The stability and electron density of quinhydrone complexes were analyzed. Electron transfer from hydroquinone to quinone was observed, alongside electron density reorganization within monomers.

Area of Science:

Quantum Chemistry
Computational Chemistry
Molecular Interactions

Background:

Quinhydrone is a molecular complex formed between hydroquinone and p-benzoquinone.
Understanding the electronic structure and bonding in such complexes is crucial for predicting their chemical behavior.
Computational methods provide powerful tools for elucidating molecular properties.

Purpose of the Study:

To investigate the stability and electron density topology of the quinhydrone complex.
To analyze the electron population transfer and density reorganization during complex formation.
To assess changes in electron delocalization within the hydroquinone and quinone moieties.

Main Methods:

Utilized multiple computational levels, including MPW1BW95 Truhlar's density functional.

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Employed Quantum Theory of Atoms in Molecules (QTAIM) analysis.

Calculated variations in atomic populations, delocalization indices (two- and six-center).

Main Results:

QTAIM analysis revealed electron population transfer from hydroquinone to quinone monomer.
Observed reorganization of electron density within each monomer, linked to HOMO-LUMO overlap.
Noted a slight reduction in electron delocalization within the hydroquinone ring upon complex formation.

Conclusions:

The formation of the quinhydrone complex involves significant electron density redistribution.
Computational modeling accurately describes the electronic interactions and stability of the complex.
The study provides insights into the electronic nature of charge-transfer complexes.