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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

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...
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
Valence Bond Theory02:42

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

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...
MO Theory and Covalent Bonding02:40

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...

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Updated: Jun 23, 2026

Microfluidic-based Synthesis of Covalent Organic Frameworks (COFs): A Tool for Continuous Production of COF Fibers and Direct Printing on a Surface
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Microfluidic-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

Multidimensional Band-Structure Engineering in Chalcogen-Substituted Covalent Organic Frameworks Through

Junlong Liu1,2, Shuaijun Tang1, Peirong Zhang1

  • 1College of Chemistry and Chemical Engineering, Central South University of Forestry and Technology, Changsha 410004, China.

Journal of the American Chemical Society
|June 20, 2026
PubMed
Summary

Precise band-structure tuning in materials is now achievable by controlling atomic composition in covalent organic frameworks (COFs). This strategy enables tunable electronic properties for advanced energy and information technologies.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
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Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

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Last Updated: Jun 23, 2026

Microfluidic-based Synthesis of Covalent Organic Frameworks (COFs): A Tool for Continuous Production of COF Fibers and Direct Printing on a Surface
08:42

Microfluidic-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

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

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Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
07:14

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

Published on: May 12, 2023

Area of Science:

  • Materials Science
  • Organic Chemistry
  • Solid-State Physics

Background:

  • Band-structure engineering is crucial for information and energy technologies.
  • Precise tuning of electronic properties in a single material platform is challenging.

Purpose of the Study:

  • To develop a strategy for controllable band-structure tuning using covalent organic frameworks (COFs).
  • To investigate the relationship between linker composition and electronic properties in COFs.

Main Methods:

  • Synthesis of 2D TAPE-COFs and 1D TAPP-COFs via co-condensation of amine nodes with thiophene-2,5-dicarboxaldehyde (TDA) and furan-2,5-dicarboxaldehyde (FDA) mixtures.
  • Characterization of electronic properties (work function, ionization potential, bandgap, Fermi-level) using experimental and density functional theory (DFT) analyses.
  • Application of TAPE-COFs in the photocatalytic oxidation of 5-hydroxymethylfurfural (HMF).

Main Results:

  • Continuous tunability of COF band-structure properties achieved by varying the ratio of TDA and FDA linkers.
  • Electronic property shifts attributed to the S-O heteroatom contrast, influencing framework electronegativity, strain, and defect energetics.
  • A volcano-shaped conversion profile in HMF photocatalysis, resulting from the interplay of ordered band structure and internal donor-acceptor architecture.

Conclusions:

  • Atomic composition control in COFs offers a viable strategy for multidimensional band-structure engineering.
  • The S-O heteroatom contrast is a key factor in modulating electronic properties.
  • COFs with tunable band structures show promise for applications in photocatalysis.