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Pnicogen-π complexes: theoretical study and biological implications.

Antonio Bauzá¹, David Quiñonero, Pere M Deyà

¹Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.

Physical Chemistry Chemical Physics : PCCP

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This study explores pnicogen-π interactions between aromatic rings and heavy pnicogens, revealing their potential in drug design. Dispersion forces significantly contribute to binding, and electron density can measure interaction strength.

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Area of Science:

Computational chemistry
Supramolecular chemistry
Chemical physics

Background:

Pnicogen-π interactions are crucial in molecular recognition.
Understanding these noncovalent interactions is key for designing new molecules.

Purpose of the Study:

Investigate energetic and geometric features of pnicogen-π complexes.
Analyze the influence of aromatic ring π-acidity and pnicogen choice on interaction energy.
Assess the reliability of DFT-D3 for these interactions.

Main Methods:

Ab initio and Density Functional Theory (DFT-D3) calculations.
Analysis of interaction energies and dispersion contributions.
Application of Bader's Atoms-in-Molecules theory.

Main Results:

Interaction energy is sensitive to π-acidity and the specific pnicogen (As, Sb, Bi).
Dispersion forces play a critical role in the favorable binding of pnicogen-π complexes.
Electron density at the bond critical point serves as a reliable measure of bond order.

Conclusions:

Pnicogen-π interactions are significant noncovalent forces with potential applications in medicinal chemistry, particularly for enzyme inhibitors.
DFT-D3 is a reliable method for studying these interactions.
The findings provide a deeper understanding of the physical nature of pnicogen-π bonding.