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Related Concept Videos

Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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...
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent – the...
Polymer Classification: Architecture01:14

Polymer Classification: Architecture

Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
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,...

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

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Published on: February 15, 2016

Predicting inclusion behaviour and framework structures in organic crystals.

Aurora J Cruz-Cabeza1, Graeme M Day, William Jones

  • 1The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EW, UK. cruz@ccdc.cam.ac.uk

Chemistry (Weinheim an Der Bergstrasse, Germany)
|October 31, 2009
PubMed
Summary
This summary is machine-generated.

Computational methods predict organic crystal structures, identifying open frameworks capable of molecular inclusion. This approach aids in designing new inclusion compounds and anticipating their behavior.

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Organic molecules with known inclusion behavior were studied.
  • Crystal structure prediction is crucial for understanding material properties.
  • Inclusion compounds are vital in various chemical applications.

Purpose of the Study:

  • To computationally generate and explore crystal structure landscapes of organic molecules.
  • To identify high-energy open frameworks with voids suitable for molecular inclusion.
  • To develop a predictive methodology for designing inclusion compounds.

Main Methods:

  • Utilized established computational methods for crystal structure generation.
  • Explored crystal structure landscapes to identify close-packed and open frameworks.
  • Ranked structures based on relative lattice energy and solvent-accessible volume.

Main Results:

  • Successfully generated both close-packed and high-energy open crystal structures.
  • Identified open frameworks with molecular-sized voids, some matching experimental observations.
  • Demonstrated the feasibility of predicting inclusion frameworks ab initio.

Conclusions:

  • A combined approach of crystal structure prediction and energy/volume ranking effectively selects likely inclusion frameworks.
  • This methodology offers a rational strategy for designing novel inclusion compounds.
  • The approach facilitates the anticipation of inclusion behavior in organic molecules.