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Related Concept Videos

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...
Ionic Crystal Structures02:42

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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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,...
Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
Electron Configurations02:46

Electron Configurations

Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
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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...

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Spatial Separation of Molecular Conformers and Clusters
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Published on: January 9, 2014

Vibrational properties of nanometric AB(2) ionic clusters.

B Montanari1, P Ballone, T Mazza

  • 1CCLRC Rutherford Appleton Laboratory, Chilton Didcot, Oxfordshire OX11 0QX, UK.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 22, 2011
PubMed
Summary

This study explores harmonic dynamics in AB(2) clusters, finding vibrational properties approach bulk behavior around 500 atoms. Infrared and Raman active mode distinctions blur in smaller clusters.

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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

Published on: January 25, 2020

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Understanding the vibrational properties of nanomaterials is crucial for their application.
  • AB(2) compounds, particularly those with rutile structure, are technologically relevant.
  • Nanocluster dynamics can differ significantly from their bulk counterparts.

Purpose of the Study:

  • To investigate the harmonic dynamics and vibrational properties of AB(2) nanoclusters.
  • To compare cluster vibrational states with bulk rutile phonons.
  • To analyze the impact of cluster size on infrared (IR) and Raman active modes.

Main Methods:

  • A broad survey of harmonic dynamics using a simple rigid ion model.
  • Simulation of AB(2) clusters up to 3000 atoms.
  • Development and testing of methods to map cluster vibrational states to bulk phonons.

Main Results:

  • Vibrational density of states in clusters approaches bulk values for N ~ 500 atoms.
  • Surface, edge, and vertex effects introduce characteristic differences in smaller clusters.
  • The distinction between IR and Raman active modes diminishes with decreasing cluster size.
  • Higher IR activity modes are more sensitive to system size reduction.
  • IR active modes in finite clusters exhibit a broad frequency distribution.
  • Simple confinement or surface pressure models do not accurately predict results.

Conclusions:

  • Nanocluster vibrational properties evolve towards bulk behavior with increasing size.
  • Size-dependent effects significantly alter the nature and activity of vibrational modes, especially IR modes.
  • The study highlights the complexity of predicting nanocluster dynamics and the limitations of simplified models.