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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...
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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Conformations and coherences in structure determination by ultrafast electron diffraction.

Milo M Lin1, Dmitry Shorokhov, Ahmed H Zewail

  • 1Physical Biology Center for Ultrafast Science and Technology, Arthur Amos Noyes Laboratory for Chemical Physics, California Institute of Technology, Pasadena, California 91125, USA.

The Journal of Physical Chemistry. A
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PubMed
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Understanding molecular conformations and spatial coherences in diffraction experiments is key to extracting structural and temporal data. This study introduces the pseudoconformer approach for complex molecules, improving diffraction analysis.

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Area of Science:

  • Molecular Biophysics
  • Structural Biology
  • Physical Chemistry

Background:

  • Diffraction experiments provide insights into molecular structure.
  • Understanding molecular conformations is crucial for interpreting diffraction data.
  • Potential energy landscapes dictate molecular behavior.

Purpose of the Study:

  • To analyze the consequences of spatial coherences and conformations in molecular diffraction.
  • To develop methods for extracting structural and temporal information from diffraction experiments.
  • To investigate theoretical models for structural interconversions across various molecular complexities.

Main Methods:

  • Theoretical analysis of structural interconversions.
  • Construction of potential energy landscapes for molecules.
  • Assessment of characteristic conformational states.
  • Application of the distinct conformer model and the pseudoconformer approach (Boltzmann ensemble).
  • Utilizing persistence length for orientational coherence in macromolecules.

Main Results:

  • The distinct conformer model suffices for quasiharmonic molecules even at high temperatures.
  • The pseudoconformer approach is necessary for molecules with flat energy surfaces or many conformational degrees of freedom.
  • For macromolecules, an ensemble of structures and persistence length provide insights into orientational coherence and resonance contributions.
  • Erosion of resonant features in diffraction can be used to study laser-induced conformational changes.

Conclusions:

  • The choice of theoretical model (distinct conformer vs. pseudoconformer) depends on the molecule's potential energy landscape and conformational flexibility.
  • Diffraction analysis can be advanced by considering ensembles of structures and orientational coherence for complex systems.
  • Experimental exploitation of diffraction feature changes can probe ultrafast conformational dynamics.