Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

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...

Valence Bond Theory

Valence Bond Theory

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...

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

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...

Metal-Ligand Bonds

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Properties of Organometallic Compounds

Properties of Organometallic Compounds

Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.

You might also read

Related Articles

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

Sort by

Same author

Pore Geometry-Driven Capture of Trace Aromatic Volatile Organic Compounds in Al-Based MOFs.

ACS nano·2026

Same author

Tunable Microporous Bimetallic Carboxylate-Pyrazolate Metal-Organic Frameworks for CO<sub>2</sub> Capture.

Journal of the American Chemical Society·2026

Same author

Electronic Origin of Delicate Antiferromagnetism in Fe_{x}NbS_{2}.

Physical review letters·2026

Same author

Spin-orbit coupling and beyond in chiral-induced spin selectivity.

Nanoscale·2026

Same author

The data-only illusion in materials discovery.

Nature materials·2026

Same author

Machine learning potential for modelling dynamic hydrogen bond networks in MOF MIL-120.

Chemical science·2026

Search research articles

Related Experiment Video

Updated: Mar 21, 2026

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Published on: May 12, 2023

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks.

Gregory W Mann¹, Kyuho Lee², Matteo Cococcioni³

¹Department of Chemistry, University of California, Berkeley, California 94720, USA.

The Journal of Chemical Physics

|May 9, 2016

Summary

This study uses first-principles calculations to accurately predict small molecule binding energies in metal-organic frameworks (MOFs). The method provides reliable results for transition metal centers, enhancing MOF design for applications like carbon capture.

More Related Videos

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Published on: September 5, 2014

Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks

Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks

Published on: February 10, 2023

Related Experiment Videos

Last Updated: Mar 21, 2026

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Published on: May 12, 2023

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Published on: September 5, 2014

Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks

Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks

Published on: February 10, 2023

Area of Science:

Computational Chemistry
Materials Science
Solid-State Physics

Background:

Accurate prediction of small molecule binding to transition metal atoms in metal-organic frameworks (MOFs) is crucial for designing materials with specific functionalities.
Previous computational methods often rely on empirical parameters, limiting predictive accuracy and applicability across different metal centers.

Purpose of the Study:

To develop and validate a first-principles computational approach for calculating small molecule binding energetics to open-shell transition metal atoms in MOFs.
To determine accurate Hubbard U values ab initio for various metal centers in M-MOF-74 systems.
To assess the predictive capability of the method for CO2 binding energies and lattice parameters.

Main Methods:

Density Functional Theory (DFT) with Hubbard U corrections and van der Waals dispersion-corrected functionals.
Ab initio determination of Hubbard U values using a linear response procedure.
Application to M-MOF-74 systems with different transition metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu).

Main Results:

Calculated lattice parameters for M-MOF-74 systems show excellent agreement with experimental data (within 3%).
Ab initio determined Hubbard U values lead to accurate electronic contributions to CO2-MOF binding energies.
CO2 binding energy in Co-MOF-74 increases monotonically with Hubbard U, demonstrating the method's sensitivity and predictive potential.

Conclusions:

The first-principles approach with ab initio Hubbard U corrections offers a computationally efficient and accurate method for predicting small molecule binding energetics in MOFs.
This validated methodology can be reliably used for designing novel MOFs with tailored properties, independent of specific cations or experimental data availability.
The study provides valuable insights into the relationship between Hubbard U values and gas binding affinities in open-shell transition metal MOFs.