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Is styrene planar in liquid phases?

Giorgio Celebre1, Giuseppina De Luca, Marcello Longeri

  • 1Dipartimento di Chimica, Università della Calabria, Rende (CS), 87036, Italy. giorgio.celebre@unical.it

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary

Nuclear magnetic resonance (NMR) spectroscopy reveals styrene's molecular structure. Analysis of dipolar couplings indicates the ring fragment is planar, while the ene fragment is not, with a specific rotational angle.

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Area of Science:

  • Physical Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Understanding the precise three-dimensional structure of molecules like styrene is crucial for predicting their chemical behavior and properties.
  • Nuclear Magnetic Resonance (NMR) spectroscopy, particularly when using isotopically labeled compounds, offers a powerful tool for detailed structural analysis.
  • Liquid crystalline solvents provide anisotropic environments that enable the measurement of dipolar couplings, yielding valuable structural information.

Purpose of the Study:

  • To investigate the molecular structure of styrene, focusing on the ring and ene fragments.
  • To determine the preferred conformation, specifically the angle of maximum probability (phi(0)), in the rotational distribution of the ring-ene bond.
  • To assess the influence of vibrational motion on the measured NMR dipolar couplings.

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Main Methods:

  • Proton NMR spectra were acquired for two (13)C-labeled isotopomers of styrene dissolved in two different liquid crystalline solvents.
  • Analysis of the spectra yielded 24 distinct dipolar couplings for each isotopomer and solvent combination.
  • Vibrational wave functions, calculated using molecular orbital and density functional theory methods, were employed to account for small-amplitude vibrational effects on dipolar couplings.

Main Results:

  • The experimental NMR data indicate that the ring fragment of styrene, averaged over ring-ene rotation, is planar.
  • The ene fragment of styrene was found to be non-planar.
  • The angle of maximum probability for the ring-ene bond rotation, phi(0), was determined to be 18.0 ± 0.2 degrees in both solutions, contrasting with a calculated value of 27 degrees.

Conclusions:

  • The NMR spectroscopic data are consistent with a planar ring fragment and a non-planar ene fragment in styrene.
  • The determined rotational angle phi(0) provides a precise measure of the preferred conformation around the ring-ene bond.
  • The study highlights the importance of considering vibrational motion in the accurate determination of molecular structures from NMR dipolar coupling data.