Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
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,...
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,...
Hydrogen Bonds00:26

Hydrogen Bonds

Hydrogen BondsHydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.Hydrogen Bonds Control the World!Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are...
Hydrogen Bonds01:04

Hydrogen Bonds

A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Molecular archaeology: Searching for buried connections between microscopic and macroscopic properties of the halomethanes.

Journal of molecular modeling·2026
Same author

A Computational Renaissance in High-Energy Density Materials (HEDMs) Research.

Chemical reviews·2025
Same author

The anomalous nature of fluorine revisited: amazing consequences.

Physical chemistry chemical physics : PCCP·2025
Same author

Quantifying water hydrogen bonding from the surface electrostatic potential at varying iso-density contours.

The Journal of chemical physics·2025
Same author

Electrostatic Potentials at Nuclei for Atoms From Z = 1 to Z = 54 Using the aHGBSP1-5 Basis Set.

Journal of computational chemistry·2025
Same author

No Boundaries and Naturally-Defined Boundaries Obtained via the Electrostatic Potential.

Chemphyschem : a European journal of chemical physics and physical chemistry·2025

Related Experiment Video

Updated: Jun 2, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Σ-holes, π-holes and electrostatically-driven interactions.

Jane S Murray1, Pat Lane, Timothy Clark

  • 1CleveTheoComp, 1951 W, 59th Street Suite 409, Cleveland, OH 44113, USA. jsmurray@uno.edu

Journal of Molecular Modeling
|May 5, 2011
PubMed
Summary
This summary is machine-generated.

This study explores positive π-holes, regions of positive electrostatic potential in molecules. Computational analysis reveals their interactions with Lewis bases, highlighting electrostatic forces and potential coordinate covalency in π-hole bonding.

More Related Videos

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Related Experiment Videos

Last Updated: Jun 2, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

  • Computational Chemistry
  • Molecular Interactions
  • Supramolecular Chemistry

Background:

  • A positive π-hole is a region of positive electrostatic potential perpendicular to a molecular framework.
  • It is analogous to a σ-hole, which lies along the extension of a covalent bond.
  • Both σ- and π-holes increase in positivity with heavier atoms in a group and electron-withdrawing molecular substituents.

Purpose of the Study:

  • To computationally characterize the complexes formed between molecules containing positive π-holes and the lone pairs of Lewis bases (HCN and NH3).
  • To investigate the nature of the interactions, including the role of electrostatic forces and potential covalency.

Main Methods:

  • Utilized computational methods including MP2, M06-2X, and B3PW91.
  • Analyzed the complexes formed by 13 different π-hole-containing molecules with HCN and NH3.

Main Results:

  • Electrostatic interaction is identified as a primary driving force in π-hole bonding.
  • A spectrum of interaction strengths was observed, ranging from weak noncovalent to stronger interactions.
  • Evidence suggests the possibility of some degree of coordinate covalency in these interactions.

Conclusions:

  • Positive π-holes can engage in directional interactions with Lewis base lone pairs.
  • The bonding in these complexes is primarily electrostatic but can exhibit characteristics of coordinate covalency.
  • This work provides insights into the fundamental nature of π-hole interactions and their role in molecular assembly.