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Related Concept Videos

Lewis Structures and Formal Charges02:19

Lewis Structures and Formal Charges

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Lewis symbols can be used to indicate the formation of covalent bonds, which are shown in Lewis structures—drawings that describe the bonding in molecules and polyatomic ions. The periodic table can be used to predict the number of valence electrons in an atom and the number of bonds that will be formed to reach an octet. Group 18 elements, such as argon and helium, have filled electron configurations and thus rarely participate in chemical bonding. However, atoms from group 17, such as...
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Chemical bonds are complex interactions between two or more atoms or ions, which reduce the potential energy of the molecule. Gilbert N. Lewis developed a model called the Lewis model that simplified the depiction of chemical bond formation and provided straightforward explanations for the chemical bonds seen in most common compounds.
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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,...
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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...
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective.

G Pilania1, J E Gubernatis2, T Lookman2

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|December 4, 2015
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This summary is machine-generated.

Dynamical charges and Harrison

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Area of Science:

  • Solid State Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Dynamical (Born effective) charges are crucial for understanding material properties.
  • Classifying crystal structures aids in predicting material behavior and applications.
  • Octet AB-type binary compounds exhibit diverse coordination geometries.

Purpose of the Study:

  • To investigate the role of dynamical charges in classifying coordination in binary compounds.
  • To develop a reliable method for distinguishing between four-fold and six-fold coordinated structures.
  • To assess the efficacy of dynamical charges combined with polarity as classification features.

Main Methods:

  • Utilized dynamical (Born effective) charges and Harrison's polarity as key features.
  • Employed a support vector machine classifier for supervised learning.
  • Analyzed 82 sp-bonded binary octet compounds with varying coordination numbers.

Main Results:

  • The difference in dynamical charges between coordination types, along with Harrison's polarity, effectively classifies crystal structures.
  • Achieved high classification accuracy for 82 sp-bonded binary octet compounds.
  • Demonstrated the predictive power of this feature pair compared to previous methods.

Conclusions:

  • Dynamical charges and polarity offer a robust approach for classifying coordination in binary compounds.
  • The developed method provides an accurate and efficient way to distinguish between four-fold and six-fold coordinated structures.
  • This classification scheme enhances our understanding of structure-property relationships in materials.