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Related Concept Videos

Noncovalent Attractions in Biomolecules02:35

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,...
Frost Circles for Different Conjugated Systems01:18

Frost Circles for Different Conjugated Systems

The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
Noncovalent Attractions in Biomolecules02:35

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,...

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Interplay between edge-to-face aromatic and hydrogen-bonding interactions.

Daniel Escudero1, Antonio Frontera, David Quiñonero

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

The Journal of Physical Chemistry. A
|June 12, 2008
PubMed
Summary

Synergistic effects occur when edge-to-face aromatic interactions and hydrogen bonding coexist in molecular complexes. These findings, supported by computational and experimental data, reveal a cooperative interplay between noncovalent forces.

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Area of Science:

  • Computational Chemistry
  • Molecular Interactions
  • Supramolecular Chemistry

Background:

  • Noncovalent interactions are crucial in molecular recognition and self-assembly.
  • Aromatic rings participate in various noncovalent interactions, including hydrogen bonding and pi-stacking.
  • The interplay between different noncovalent interactions, especially in complexes involving aromatic systems, requires further elucidation.

Purpose of the Study:

  • To investigate the synergistic effects between edge-to-face aromatic interactions and hydrogen bonding.
  • To understand the cooperative interplay of these noncovalent forces in molecular complexes.
  • To provide computational and experimental evidence for these synergistic effects.

Main Methods:

  • Ab initio calculations using the MP2/6-31++G** basis set were employed.
  • The Atoms in Molecules (AIM) theory was utilized to analyze the electronic structure.
  • The Molecular Interaction Potential with Polarization (MIPPol) partition scheme was applied.
  • Experimental data was sourced from the Cambridge Structural Database (CSD).

Main Results:

  • Ab initio calculations revealed significant synergistic effects in complexes featuring coexisting edge-to-face aromatic and hydrogen-bonding interactions.
  • AIM theory and MIPPol analysis quantified the nature and strength of these synergistic effects.
  • Analysis of the Cambridge Structural Database provided experimental validation for the presence of these combined interactions.

Conclusions:

  • Aromatic systems exhibit synergistic effects when participating in both edge-to-face interactions and hydrogen bonding simultaneously.
  • These findings enhance the understanding of noncovalent interactions in chemistry and molecular design.
  • The study highlights the importance of considering combined noncovalent interactions for predicting molecular behavior.