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

30.6K
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...
30.6K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

48.1K
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,...
48.1K
Valence Bond Theory02:42

Valence Bond Theory

11.2K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
11.2K
Valence Bond Theory02:45

Valence Bond Theory

49.6K
Overview of Valence Bond Theory
49.6K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

13.5K
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...
13.5K
Molecular Models02:00

Molecular Models

43.5K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.5K

You might also read

Related Articles

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

Sort by
Same author

σ-Aromaticity in Trinuclear and Tetranuclear Transition Metal Carbonyl Clusters: A Comprehensive Magnetic and Electronic Analysis.

Chemphyschem : a European journal of chemical physics and physical chemistry·2026
Same author

Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications.

Entropy (Basel, Switzerland)·2026
Same author

Dynamic Behavior, Optical Response, and Reactivity of Li-Na Nanoalloy Clusters: A Combined CDFT and ITA Perspective.

ChemPlusChem·2026
Same author

Unraveling unusual torquoselectivity in ring-opening electrocyclic reactions: a DFT perspective.

Physical chemistry chemical physics : PCCP·2025
Same author

Hepta-coordinated vanadium stabilized alkaline earth dimers: a DFT study.

Physical chemistry chemical physics : PCCP·2025
Same author

Mechanochemical Diels-Alder Reactions: Conceptual Density Functional Theory and Information-Theoretic Analyses.

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

OpenCafeMol With 3SPN.2 DNA Model: GPU Acceleration for Long-Time Coarse-Grained Chromatin Simulations.

Journal of computational chemistry·2026
Same journal

Nuclear Quantum Effects on the Organic Bifurcation Reaction in Microsolvated Water Clusters: Ring-Polymer Molecular Dynamics Calculations Using an Explicit Solvation Model.

Journal of computational chemistry·2026
Same journal

Computational Analysis of the (4+3) Cycloaddition Reaction of a Sulfoximine-Stabilized Oxyallylic Cation With Furan.

Journal of computational chemistry·2026
Same journal

Reaction Enumeration Based on NBO-Informed Molecular Graphs.

Journal of computational chemistry·2026
Same journal

How Do DICER1 Syndrome Mutations Disrupt Catalysis? Unveiling Dicer Metal Binding Architecture and Mechanism of Action Using MD Simulations and QM/MM Calculations.

Journal of computational chemistry·2026
Same journal

Quadruple Bonding of Alkaline Earth Atoms in AeCLi<sub>4</sub> (Ae = Be - Ba) Complexes.

Journal of computational chemistry·2026
See all related articles

Related Experiment Video

Updated: Jan 16, 2026

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

13.3K

Rationalizing the DCD Model in Transition Metal Carbonyls: A Conceptual Density Functional Theory Analysis.

Shanti Gopal Patra1, Chhanda Paul1, Nirmal Dutta1

  • 1Department of Chemistry, National Institute of Technology Silchar, Silchar, India.

Journal of Computational Chemistry
|October 3, 2025
PubMed
Summary
This summary is machine-generated.

This study quantifies electron donation and back donation in transition metal carbonyls using conceptual density functional theory (CDFT) and other methods. It establishes strong correlations between bonding properties and reactivity indices, advancing our understanding of metal-ligand interactions.

Keywords:
AILFTDewar‐Chatt‐Duncanson modelETS‐NOCV analysisNBO analysisconceptual density functional theory

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

6.0K
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

2.6K

Related Experiment Videos

Last Updated: Jan 16, 2026

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

13.3K
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

6.0K
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

2.6K

Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Quantum Chemistry

Background:

  • The Dewar-Chatt-Duncanson (DCD) model describes bonding in transition metal carbonyls via sigma-donation and pi-back donation.
  • Direct quantification of these donation and back donation processes remains a challenge.
  • Fundamental concepts like ionization energy, electron affinity, and electronegativity are crucial for understanding electron transfer.

Purpose of the Study:

  • To directly quantify sigma-donation and pi-back donation in transition metal carbonyls.
  • To establish correlations between bonding properties (e.g., CO stretching frequency) and global/local reactivity indices.
  • To investigate Kubas-type interactions in Sc(CO)(H2)n complexes.

Main Methods:

  • Conceptual Density Functional Theory (CDFT) for calculating global reactivity indices.
  • Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV) to analyze back donation directionality.
  • Natural Bond Orbital (NBO) analysis and Quantum Theory of Atoms in Molecules (QTAIM) for further bonding insights.

Main Results:

  • Excellent correlations (r² > 0.90) were found between CO stretching frequency and ionization energy, electron affinity, and electronegativity.
  • Local electrophilicity (ΔωM) provided the best correlation for back bonding.
  • ETS-NOCV analysis showed a strong correlation (r² = 0.964) with CO stretching frequency, confirming directional back donation.

Conclusions:

  • The study successfully quantifies electron donation and back donation, validating theoretical models with experimental data.
  • Reactivity indices derived from CDFT are effective descriptors for metal-ligand bonding.
  • ETS-NOCV and QTAIM analyses provide valuable insights into complex bonding and interactions.