Related Experiment Video
Updated: Mar 30, 2026

Synthesis and Characterization of Functionalized Metal-organic Frameworks
Published on: September 5, 2014
Non-covalent Interactions of CO₂ with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable
Konstantinos D Vogiatzis1,2, Wim Klopper2, Joachim Friedrich3
1Department of Chemistry, University of Minnesota , 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, United States.
Abstract:
The strength of interactions between CO2 and 23 building blocks of metal-organic frameworks are reported in this paper. This theoretical study is based on an incremental, explicitly correlated coupled-cluster scheme with interference effects. This scheme allows the accurate calculation of molecular complexes such as zinc acetate (32 non-hydrogen atoms) at the CCSD(T) level, close to the basis set limit. Higher CO2 affinity for complexes with nitrogen-containing heterocycles is predicted from the calculated interaction energies. The good agreement between the interaction energies obtained from the CCSD(T) scheme and DFT-D3 is discussed.
More Related Videos
11:38In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
Published on: February 1, 2020
08:42Microfluidic-based Synthesis of Covalent Organic Frameworks COFs: A Tool for Continuous Production of COF Fibers and Direct Printing on a Surface
Published on: July 10, 2017
Related Concept Videos
Metal-Ligand Bonds
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...
Properties of Organometallic Compounds
Valence Bond Theory
Valence Bond Theory
Covalent Bonding and Lewis Structures
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...