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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
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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.
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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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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. 
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Updated: Apr 23, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Insight into local structure and molecular dynamics in organic solid-state ionic conductors.

Haijin Zhu1, Fangfang Chen, Liyu Jin

  • 1Institute for Frontier Materials and ARC Centre of Excellence for Electromaterials Science, Deakin University, Geelong, VIC 3216 (Australia).

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 20, 2014
PubMed
Summary

Molecular dynamics in [C2 mpyr][BF4 ] were studied. A restricted 25° puckering motion in the pyrrolidinium ring was observed, crucial for low-temperature ion mobility.

Keywords:
NMR spectroscopychemical shift anisotropymolecular dynamicsplastic crystalsquantum chemical calculations

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Solid-State Chemistry

Background:

  • Understanding ion conduction in electrochemical materials requires knowledge of molecular dynamics.
  • Plastic crystals are promising electrolytes due to their inherent ion mobility.

Purpose of the Study:

  • To investigate the local molecular motions in 1-ethyl-1-methylpyrrolidinium tetrafluoroborate ([C2 mpyr][BF4 ]).
  • To correlate observed molecular dynamics with ion mobility, especially at low temperatures.

Main Methods:

  • Utilized a combination of quantum chemical calculations.
  • Employed advanced solid-state nuclear magnetic resonance (NMR) spectroscopy.

Main Results:

  • Observed a novel restricted puckering motion in the pyrrolidinium ring for the first time.
  • Quantified the fluctuation angle of this motion as 25°.
  • Detected this motion even at low temperatures (-45°C).

Conclusions:

  • The identified restricted puckering motion is vital for maintaining the plasticity of [C2 mpyr][BF4 ].
  • This molecular motion is key to enabling ion mobility in this material at low temperatures.