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Related Experiment Videos

Four conformers characterized in allyl nitrite.

Sung Guen Lee1, Liam Breeze, Robert K Bohn

  • 1Department of Chemistry, University of Connecticut, Storrs, Connecticut 06269-3060, USA.

Chirality
|February 9, 2002
PubMed
Summary
This summary is machine-generated.

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Allyl nitrite exhibits multiple stable conformations, including AGSk

Area of Science:

  • Molecular spectroscopy
  • Computational chemistry
  • Chemical physics

Background:

  • Allyl nitrite (O=NOCH(2)CH=CH(2)) is a molecule known to exhibit conformational isomerism.
  • Understanding the stable spatial arrangements of atoms in molecules is crucial for predicting their chemical and physical properties.

Purpose of the Study:

  • To identify and characterize the various stable conformations of allyl nitrite.
  • To investigate the relative energies and stability of these conformers using experimental and computational methods.

Main Methods:

  • Microwave spectroscopy was employed to observe and analyze the rotational spectra of allyl nitrite in the vapor phase at different temperatures (300 K and 200 K).
  • Pulsed-jet expansion techniques were used to study the conformers under different conditions.

Related Experiment Videos

  • Quantum chemical calculations were performed to determine the potential energy surface and predict the structures and energies of possible conformers.

    • Main Results:

    • Four distinct allyl nitrite conformers, AGSk', AGSk, SASk, and SAS, were experimentally observed and characterized by their microwave spectra.
    • The relative energies of these observed conformers were found to be within 1 kcal/mol.
    • Quantum chemical calculations indicated that certain anti-anti configurations (AAS and AASk) are unstable transition states, consistent with observations in similar alkyl nitrites.

    Conclusions:

    • The study successfully identified and characterized four stable conformations of allyl nitrite using a combination of microwave spectroscopy and quantum chemical calculations.
    • The observed conformational landscape of allyl nitrite is complex, with several low-energy conformers coexisting.
    • The findings provide valuable insights into the conformational preferences and stability of allyl nitrite and related compounds.