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Noncovalent Attractions in Biomolecules

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...

Noncovalent Attractions in Biomolecules

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Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...

MO Theory and Covalent Bonding

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

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Covalent Fragment Screening Using the Quantitative Irreversible Tethering Assay

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Non-covalent interactions - QTAIM and NBO analysis.

Sławomir J Grabowski¹

¹Faculty of Chemistry, University of the Basque Country UPV/EHU,and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Euskadi, Spain, s.grabowski@ikerbasque.org.

Journal of Molecular Modeling

|July 10, 2012

Summary

This study analyzes non-covalent interactions like hydrogen and halogen bonds using advanced computational methods. Electron charge redistribution and orbital hybridization changes were observed, aligning with Bent's rule for chemical bonding.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Chemical Physics

Background:

Non-covalent interactions are crucial in molecular recognition and material science.
Understanding the electronic and geometric properties of these interactions is key to predicting molecular behavior.
Lewis acid-base interactions form the basis of many important chemical bonds.

Purpose of the Study:

To investigate the electronic and orbital characteristics of complexes formed via hydrogen, dihydrogen, hydride, and halogen bonds.
To analyze the impact of complex formation on atomic orbital hybridization.
To correlate findings with established chemical bonding theories, specifically Bent's rule.

Main Methods:

High-level ab initio calculations using MP2(full)/6-311++G(3df,3pd) level of theory.
Application of the Quantum Theory of Atoms in Molecules (QTAIM) for electronic structure analysis.
Utilisation of the Natural Bond Orbitals (NBO) method to study orbital hybridization and charge distribution.

Main Results:

Complex formation via hydrogen and halogen bonds increases s-character in the hybrid orbital of the atom bonded to H or halogen.
Hydride bonds show a decrease in s-character in the orbital of the atom bonded to the hydride hydrogen.
Observed electronic changes are consistent with Bent's rule, indicating charge redistribution upon complexation.

Conclusions:

Non-covalent interactions significantly influence atomic orbital hybridization.
The findings provide a deeper understanding of electron charge redistribution in Lewis acid-Lewis base complexes.
Correlations between energetic, geometric, NBO, and QTAIM parameters offer insights into the nature of these bonds.