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

Introduction to Chemical Bonds01:01

Introduction to Chemical Bonds

13.6K
Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
13.6K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.7K
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,...
49.7K
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
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.8K
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...
31.8K
Formation of Complex Ions03:45

Formation of Complex Ions

26.8K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
26.8K
Intermolecular Forces03:13

Intermolecular Forces

77.0K
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...
77.0K

You might also read

Related Articles

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

Sort by
Same author

Implementation of analytical excited state gradients for open-shell systems in time-dependent density functional theory plus tight binding (TDDFT+TB) method.

The Journal of chemical physics·2026
Same author

Electronic Excited-State Dynamics of Au<sub>25</sub> and Au<sub>38</sub> Studied by Ab Initio Transient Absorption Spectroscopy.

Journal of the American Chemical Society·2026
Same author

Engineering molecular rotor-stator ligand architectures on copper nanoclusters for efficient photothermal conversion.

Nature communications·2026
Same author

Au<sub>20</sub>Ag<sub>32</sub> Nanocluster Emitting Bright Near-Infrared-II Photoluminescence with Quantum Yield of 30% in Aerated Solution.

ACS nano·2026
Same author

Gaussian Process Approach to Constructing Transferable Force Fields for Thiolate-Protected Gold Nanoclusters.

Journal of chemical information and modeling·2025
Same author

Effect of Ni-Doping on the Optical, Structural, and Electrochemical Properties of Ag<sub>29</sub> Nanoclusters.

Small (Weinheim an der Bergstrasse, Germany)·2024

Related Experiment Video

Updated: Mar 29, 2026

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

9.6K

Ab initio electronic structure study of a model water splitting dimer complex.

Amendra Fernando1, Christine M Aikens

  • 1Department of Chemistry, Kansas State University, Manhattan, Kansas 66506, USA. cmaikens@ksu.edu.

Physical Chemistry Chemical Physics : PCCP
|November 24, 2015
PubMed
Summary
This summary is machine-generated.

This study explores manganese dimer electrocatalysts for water oxidation, revealing Mn(IV)O˙ radical moieties and near-degenerate excited states that may influence reactivity.

More Related Videos

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

13.5K
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

8.5K

Related Experiment Videos

Last Updated: Mar 29, 2026

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

9.6K
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

13.5K
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

8.5K

Area of Science:

  • Computational chemistry
  • Catalysis
  • Materials science

Background:

  • Water oxidation is crucial for renewable energy.
  • Manganese complexes are promising electrocatalysts.
  • Understanding spin states is key to catalyst design.

Purpose of the Study:

  • Investigate spin state changes in a model manganese dimer during water oxidation.
  • Analyze electronic structures and contributions to catalysis.
  • Explore the role of multiconfigurational methods.

Main Methods:

  • Restricted open-shell Hartree-Fock (ROHF) calculations.
  • Second-order Møller-Plesset perturbation theory (MP2).
  • Complete active space self-consistent field (CASSCF) and multireference second-order Møller-Plesset perturbation theory (MRMP2).

Main Results:

  • Identified Mn(IV)O˙ radical moieties in the catalytic pathway.
  • Observed multiple nearly degenerate excited states close to the ground state.
  • Analyzed orbital occupations to understand electronic contributions.

Conclusions:

  • Multiconfigurational methods are suitable for studying antiferromagnetically-coupled electrons.
  • Competing potential energy landscapes may affect manganese dimer reactivity.
  • Electronic structure analysis provides insights into water splitting mechanisms.