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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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...
Gene Families01:57

Gene Families

Gene families consist of groups of genes proposed to have originated from a common ancestor. Typically these arise through events in which a gene or genes are mistakenly duplicated during cell division. Unlike their parent genes (which are subject to selection pressure to maintain function), these gene copies do not need to preserve their sequences and may evolve at a relatively faster rate.
Occasionally these regions can be adapted to take on new roles within the organism, becoming novel genes...

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Related Experiment Video

Updated: Jul 5, 2026

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
07:11

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

Conformational variability of molecules in different crystal environments: a database study.

Ze F Weng1, W D Sam Motherwell, Frank H Allen

  • 1Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, England.

Acta Crystallographica. Section B, Structural Science
|May 21, 2008
PubMed
Summary

This study introduces a method to analyze molecular conformations within the Cambridge Structural Database (CSD). It reveals that molecular conformational diversity increases with more crystal environments and flexible torsion angles.

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Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
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Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae

Published on: January 10, 2018

Related Experiment Videos

Last Updated: Jul 5, 2026

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
07:11

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
09:15

Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae

Published on: January 10, 2018

Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • The Cambridge Structural Database (CSD) is a rich resource for studying molecular structures.
  • Understanding molecular conformations in different crystalline environments is crucial for predicting material properties.

Purpose of the Study:

  • To develop and apply a methodology for analyzing molecular conformations across diverse crystal environments in the CSD.
  • To investigate the relationship between molecular flexibility, crystal environment, and observed conformational diversity.

Main Methods:

  • Identification of recurring molecular species within the CSD, including those in pure crystals, co-crystals, and solvates.
  • Application of cluster analysis using root-mean-square fit of coordinates and chemical connectivity to determine conformational variance.
  • Analysis of results based on the number of discrete conformations, crystal environments, and acyclic torsion angles.

Main Results:

  • Conformational diversity generally increases with the number of distinct crystal environments and the presence of flexible torsion angles.
  • Approximately 40% of molecules with at least one acyclic flexible torsion angle exhibit multiple conformations.
  • Solvated molecules show, on average, greater conformational flexibility than polymorphs and co-crystals.

Conclusions:

  • The developed methodology effectively quantifies conformational variance in crystalline solids.
  • Molecular flexibility and the nature of the crystal environment significantly influence observed molecular conformations.
  • The findings provide insights into structure-property relationships and the behavior of molecules in different solid-state forms.