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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

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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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Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
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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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Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
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VSEPR Theory for Determination of Electron Pair Geometries
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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.
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Electronic Structure and Optical Properties of Tin Iodide Solution Complexes.

Freerk Schütt1, Ana M Valencia1,2, Caterina Cocchi1,3,2

  • 1Institute of Physics, Carl-von-Ossietzky Universität Oldenburg, 26129 Oldenburg, Germany.

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|May 12, 2023
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Summary

This study explores tin iodide solution complexes, revealing their stability and electronic properties are influenced by solvent choice. Understanding these tin halide precursors is crucial for developing lead-free perovskites.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Tin halide perovskites are gaining interest as lead-free alternatives.
  • Fundamental properties of tin iodide precursors require detailed investigation.
  • Solvent interactions significantly impact material properties during synthesis.

Purpose of the Study:

  • Investigate structural, energetic, electronic, and optical properties of tin iodide solution complexes.
  • Analyze the influence of solvent donor number on these properties.
  • Provide quantum-mechanical insights for lead-free perovskite development.

Main Methods:

  • First-principles calculations using time-dependent density functional theory (TD-DFT).
  • Systematic study of 14 tin iodide complexes with varying solvent molecules.
  • Classification of solvents based on Gutmann's donor number.

Main Results:

  • All investigated tin iodide complexes are energetically stable.
  • Formation energy and frontier state energies correlate with solvent donor number.
  • Solvent coordination affects electronic structure and optical excitation, causing red-shifts.

Conclusions:

  • Solvent choice critically influences the properties of tin iodide complexes.
  • Quantum-mechanical understanding aids in designing tin-based precursors for lead-free perovskites.
  • This research provides foundational data for advancing halide perovskite technology.