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Related Concept Videos

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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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...
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Cooperative Allosteric Transitions01:58

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Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

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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.
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[3,3] Sigmatropic Rearrangement of 1,5-Dienes: Cope Rearrangement01:21

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The Cope rearrangement is classified as a [3,3] sigmatropic shift in 1,5-dienes, leading to a more stable, isomeric 1,5-diene. The reaction involves a concerted movement of six electrons, four from two π bonds and two from a σ bond, via an energetically favorable chair-like transition state.
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Related Experiment Video

Updated: May 2, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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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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Cooperativity and cluster growth patterns in acetonitrile: a DFT study.

Karunakaran Remya1, Cherumuttathu H Suresh

  • 1Inorganic and Theoretical Chemistry Section, CSTD, CSIR-National Institute for interdisciplinary Science and Technology, Trivandrum, 695 019, India.

Journal of Computational Chemistry
|March 11, 2014
PubMed
Summary

Acetonitrile cluster growth shows stacked patterns are most stable due to strong intermolecular C-H···N and dipolar interactions. Larger clusters exhibit enhanced cooperativity, suggesting a potential new, more stable acetonitrile crystal form.

Keywords:
acetonitrilecluster formationcooperativitydipoledipole interactionhydrogen bonds

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Area of Science:

  • Computational chemistry
  • Chemical physics
  • Materials science

Background:

  • Understanding intermolecular interactions is crucial for predicting material properties.
  • Acetonitrile exhibits diverse cluster growth patterns, influencing its bulk behavior.
  • Previous studies have explored acetonitrile's interactions, but a comprehensive analysis of cooperativity in various growth patterns was lacking.

Purpose of the Study:

  • To investigate cooperativity in intermolecular interactions and cluster growth patterns of acetonitrile.
  • To determine the most stable cluster configurations and the factors contributing to their stability.
  • To compare theoretical cluster stability with known acetonitrile crystal structures and predict new forms.

Main Methods:

  • Møller–Plesset perturbation theory (MP2) density functional theory (DFT) calculations using the M06-L functional.
  • Analysis of interaction energies (E(int)) and per-monomer energies (E(m)) for various cluster geometries (cyclic, ladder, stacked, cross-stacked).
  • Atoms-in-molecule (AIM) analysis of electron density (ρ) and molecular electrostatic potential (MEP).
  • Calculation of C-N stretching frequencies and optimization of known acetonitrile crystal structures (α and β).

Main Results:

  • Stacked and cross-stacked acetonitrile clusters exhibit the highest stability and cooperativity.
  • Interaction energy per monomer (E(m)) significantly increases with cluster size, showing a 2.6-fold increase for a 27-mer compared to a dimer.
  • Stabilization is driven by strong C-H···N hydrogen bonds and dipolar interactions, supported by AIM and MEP analyses.
  • A red shift in C-N stretching frequencies correlates with increased stability in stacked clusters.
  • The most stable theoretical hexadecamer is more stable than the known α and β crystal forms.

Conclusions:

  • Stacked cluster growth patterns of acetonitrile demonstrate maximum cooperativity and stability.
  • Enhanced stabilization in larger acetonitrile clusters is attributed to synergistic intermolecular forces.
  • The findings predict a new, more ordered and stable crystal form of acetonitrile beyond the known α and β phases.