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

Mass Spectrometry: Alkyl Halide Fragmentation01:22

Mass Spectrometry: Alkyl Halide Fragmentation

1.2K
Chlorine isotopes exist as 35Cl and 37Cl in a 3:1 ratio, while bromine isotopes exist as 79Br and 81Br in a 1:1 ratio. The mass spectrum of alkyl halides typically produces two distinct molecular ion peaks, the molecular ion peak, [M], and the molecular ion plus two, [M + 2] peak. The relative heights of these two peaks are proportional to the isotopic abundance ratios of the halide. For example, 2‐chloropropane and 1‐bromopropane display two peaks with relative peak heights in a 3:1 and...
1.2K
Alkyl Halides02:45

Alkyl Halides

17.5K
Structural Properties
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
17.5K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

45.0K
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,...
45.0K
Precipitation of Ions03:11

Precipitation of Ions

28.3K
Predicting Precipitation
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
28.3K

You might also read

Related Articles

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

Sort by
Same author

Quantum vibrational study of the proton-bound [Ar-H-He]<sup>+</sup> mixed noble-gas dimer.

RSC advances·2026
Same author

Proton-driven many-body interactions and structural organization in He <sub><i>n</i></sub> H<sup>+</sup> clusters.

RSC advances·2026
Same author

Quantum microsolvation and size-resolved energetics of He-solvated H<sub>2</sub><sup>+</sup> and D<sub>2</sub><sup>+</sup> cations.

Physical chemistry chemical physics : PCCP·2026
Same author

Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He<sub>2</sub>H]<sup>+</sup> and [Ne<sub>2</sub>H]<sup></sup>.

Molecules (Basel, Switzerland)·2025
Same author

Microsolvation of cationic alkali dimers in helium: quantum delocalization and solid-like/liquid-like behaviors of He shells.

Physical chemistry chemical physics : PCCP·2025
Same author

Microsolvation of a Proton by Ar Atoms: Structures and Energetics of Ar<sub>n</sub>H<sup>+</sup> Clusters.

Molecules (Basel, Switzerland)·2024

Related Experiment Video

Updated: Sep 30, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters.

Raúl Rodríguez-Segundo1,2, Daniel J Arismendi-Arrieta3, Rita Prosmiti1

  • 1Institute of Fundamental Physics (IFF-CSIC), Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain.

Molecules (Basel, Switzerland)
|March 10, 2022
PubMed
Summary

Understanding ion-water interactions is key for many fields. This study develops accurate models for halide ions in water, improving molecular simulations of ion behavior in solutions.

Keywords:
benchmark protocoldata-driven modelingelectronic structure calculationsgenetic algorithmions hydrationmolecular interactions

More Related Videos

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
10:10

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

5.1K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.0K

Related Experiment Videos

Last Updated: Sep 30, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
10:10

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

5.1K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.0K

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Ions in aqueous solutions significantly influence water structure and physicochemical processes.
  • Accurate modeling of ion-water interactions is crucial for diverse scientific and industrial applications.
  • Predicting ion behavior across scales, from clusters to bulk, remains a challenge.

Purpose of the Study:

  • To develop and validate efficient computational models for halide ion-water interactions.
  • To enhance the predictive accuracy of molecular simulations for ionic solutions.
  • To investigate the structural and energetic properties of anion-water clusters.

Main Methods:

  • Systematic analysis of interaction energies using high-level electronic structure methods.
  • Assessment of dispersion-corrected density functional theory (DFT) and ab initio-based data-driven potentials.
  • Development of an active learning scheme for automated dataset generation.
  • Application of evolutionary programming for optimizing potential models.
  • Creation of benchmark datasets for halide ions (F, Cl, Br, I) with varying water molecule numbers.

Main Results:

  • Optimized, polarizable, first-principles-based potential models for halide-water interactions were determined.
  • Structural characteristics and energetics were analyzed and compared with DFT+D and DF-MP2 methods.
  • New benchmark datasets covering equilibrium and non-equilibrium configurations were generated.
  • A validation protocol for cross-checking computational approaches was proposed.

Conclusions:

  • The developed models and datasets significantly improve the predictive power of molecular simulations for ion-water systems.
  • This work facilitates a better understanding of ion distribution and the transition from nanoscale clusters to macroscopic phases.
  • The findings contribute to more accurate simulations of ions in aqueous environments across various scientific disciplines.