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

Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

36.7K
Bond Polarity
36.7K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

912
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
912
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

2.5K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
2.5K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

20.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
20.1K
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

77.3K
Dipole Moment of a Molecule
77.3K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

14.8K
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...
14.8K

You might also read

Related Articles

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

Sort by
Same author

Distinct mechanisms of inhibition of Kv2 potassium channels by tetraethylammonium and RY785.

eLife·2026
Same author

Predicting Protein-Protein Interactions from Machine-Learned Representations.

Advances in experimental medicine and biology·2026
Same author

Indigo Formation as a Predictor of Non-Native Aromatic Hydroxylation in Cytochrome P450 BM3.

ACS catalysis·2026
Same author

The peptide EPFL8 represses embryonic stomatal precursor formation independently of TOO MANY MOUTHS in Arabidopsis.

Plant physiology·2025
Same author

Modeling CH<sub>3</sub>SOH-aromatic complexes to probe cysteine sulfenic acid-aromatic interactions in proteins.

Physical chemistry chemical physics : PCCP·2025
Same author

Cross-species comparison of AlphaFold-derived G protein-coupled receptor structures reveals novel melatonin-related receptor in Neurospora crassa.

PloS one·2025

Related Experiment Video

Updated: Mar 29, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.4K

Cation-π and π-π Interactions in Aqueous Solution Studied Using Polarizable Potential Models.

Esam A Orabi1, Guillaume Lamoureux1

  • 1Department of Chemistry and Biochemistry and Centre for Research in Molecular Modeling, Concordia University , Montréal, Québec H4B 1R6, Canada.

Journal of Chemical Theory and Computation
|November 24, 2015
PubMed
Summary

New models show how ions like potassium (K+) and ammonium (NH4+) interact with benzene in water, revealing specific binding affinities and cooperative effects in cation-π interactions.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.8K

Related Experiment Videos

Last Updated: Mar 29, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.8K

Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Molecular modeling

Background:

  • Cation-π interactions are crucial in various chemical and biological systems.
  • Accurate modeling of these interactions requires sophisticated potential energy functions.
  • Understanding ion solvation and interactions with aromatic systems is key.

Purpose of the Study:

  • To develop and parametrize polarizable potential models for alkali metal cations (Li+, Na+, K+) and ammonium (NH4+) interacting with benzene.
  • To validate these models against ab initio calculations for dimers and trimers.
  • To investigate cation-π interactions in aqueous solution using molecular dynamics simulations.

Main Methods:

  • Ab initio quantum mechanical calculations for parametrization.
  • Development of polarizable potential models.
  • Calculation of complexation energies and potential energy surfaces.
  • Molecular dynamics simulations in aqueous solution.
  • Potential of Mean Force (PMF) calculations.

Main Results:

  • Models accurately reproduce ab initio energies and potential surfaces for cation-π dimers and trimers.
  • NH4+ model correctly predicts hydration free energy and structure.
  • Li+ and Na+ show preferential solvation by water, with minimal benzene association.
  • K+ and NH4+ exhibit significant binding affinities towards benzene (1.2 and 1.4 kcal/mol, respectively).
  • Simulations reveal enhanced cation-π and π-π interactions in aqueous solution, demonstrating cooperativity.

Conclusions:

  • The developed polarizable potential models are reliable for studying cation-π interactions in solution.
  • Ion-specific behaviors are observed, with K+ and NH4+ showing notable affinity for benzene.
  • Cooperativity between cation-π and π-π interactions is confirmed in aqueous environments, impacting molecular organization.