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

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

29.9K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
29.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

47.2K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
47.2K
Ionic Crystal Structures02:42

Ionic Crystal Structures

16.5K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
16.5K
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

26.2K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
26.2K
Intermolecular Forces03:13

Intermolecular Forces

67.6K
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...
67.6K

You might also read

Related Articles

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

Sort by
Same author

Dependence of an anion template on amino acid binding in DMSO/H<sub>2</sub>O by a chiral Ag/urea-based tweezer.

Chemical communications (Cambridge, England)·2025
Same author

Preparation of Boron-Nitrogen-Containing Conjugate Polymers via Controlled Hydroboration of Imines.

Inorganic chemistry·2025
Same author

Toward an extreme-scale electronic structure system.

The Journal of chemical physics·2023
Same author

Negating coordinative cysteine and methionine residues during metathesis of unprotected peptides.

Chemical communications (Cambridge, England)·2023
Same author

Appropriate clusterset selection for the prediction of thermodynamic properties of liquid water with QCE theory.

Physical chemistry chemical physics : PCCP·2023
Same author

Structural elucidation of polydopamine facilitated by ionic liquid solvation.

Physical chemistry chemical physics : PCCP·2023

Related Experiment Video

Updated: Dec 10, 2025

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
11:04

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

Published on: December 20, 2016

13.3K

A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters.

Zoe L Seeger1, Ekaterina I Izgorodina1

  • 1School of Chemistry, Monash University, 17 Rainforest Walk, Clayton, Victoria 3800, Australia.

Journal of Chemical Theory and Computation
|September 1, 2020
PubMed
Summary

This study optimized ionic liquid clusters using various computational methods. PBE-D3/cc-pVTZ, ωB97X-D/aug-cc-pVDZ, and BLYP-D3/cc-pVTZ are recommended for accurate geometry optimizations of larger ionic liquid clusters.

More Related Videos

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.5K
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

5.9K

Related Experiment Videos

Last Updated: Dec 10, 2025

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
11:04

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

Published on: December 20, 2016

13.3K
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.5K
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

5.9K

Area of Science:

  • Computational Chemistry
  • Materials Science

Background:

  • Ionic liquids (ILs) are versatile materials with applications in various fields.
  • Accurate computational modeling is crucial for understanding IL behavior.
  • Previous studies have not comprehensively evaluated density functional theory (DFT) functionals for IL clusters.

Purpose of the Study:

  • To assess the performance of various DFT functionals and basis sets for optimizing clusters of ionic liquids.
  • To identify reliable computational methods for predicting the geometries and energies of ionic liquid clusters.
  • To investigate the impact of cluster size on the accuracy of different theoretical methods.

Main Methods:

  • Optimization of two and four ion-pair clusters of imidazolium-based ionic liquids.
  • Application of 43 different levels of theory, including DFT functionals (e.g., ωB97X-D, M06-2X, B3LYP-D3) and MP2 methods.
  • Systematic variation of Dunning's basis sets (e.g., cc-pVDZ, aug-cc-pVDZ, cc-pVTZ) with empirical dispersion corrections.

Main Results:

  • Empirical dispersion corrections are vital for capturing correlation effects, especially in larger clusters.
  • While some DFT functionals performed well for two ion-pair clusters, accuracy decreased for four ion-pair clusters.
  • PBE-D3/cc-pVTZ, ωB97X-D/aug-cc-pVDZ, and BLYP-D3/cc-pVTZ demonstrated the best performance for both cluster sizes.
  • PBE-D3/cc-pVTZ showed the highest accuracy for four ion-pair clusters with an average electronic energy deviation of 2.3 kJ mol⁻¹.

Conclusions:

  • The study provides a comprehensive evaluation of DFT methods for ionic liquid cluster optimization.
  • Recommended methods (PBE-D3/cc-pVTZ, ωB97X-D/aug-cc-pVDZ, BLYP-D3/cc-pVTZ) can be reliably used for larger ionic liquid systems.
  • Assessing quantum chemical methods across diverse cation-anion combinations is essential for accurate ionic liquid modeling.