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Rotationally resolved infrared spectroscopy of adamantane.

O Pirali1, V Boudon, J Oomens

  • 1Institut des Sciences Moléculaire d'Orsay, UMR 8214 CNRS-Université Paris-Sud, Bât. 210, 91405, Orsay Cedex, France. olivier.pirali@synchrotron-soleil.fr

The Journal of Chemical Physics
|January 21, 2012
PubMed
Summary
This summary is machine-generated.

This study provides the first rotationally resolved infrared spectra of adamantane, a spherical top molecule. Analysis yielded accurate energy levels and rotational constants for seven fundamental vibrational modes.

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Area of Science:

  • Molecular Spectroscopy
  • Quantum Chemistry
  • Infrared Spectroscopy

Background:

  • Adamantane (C(10)H(16)) is a spherical top molecule with tetrahedral symmetry.
  • It lacks a permanent dipole moment in its ground state, making vibrational mode analysis challenging.
  • Only 11 of its 72 fundamental vibrational modes are IR active.

Purpose of the Study:

  • To obtain the first rotationally resolved gas-phase Fourier transform infrared (IR) absorption spectra of adamantane.
  • To analyze the observed spectra to determine accurate energy levels and rotational constants for specific vibrational modes.
  • To investigate the rotational structure of a spherical top molecule with high quantum numbers.

Main Methods:

  • Gas-phase Fourier transform infrared (IR) absorption spectroscopy was employed.
  • High-resolution IR spectra were recorded in the 33-4500 cm(-1) range.
  • Synchrotron radiation and a classical globar were used as IR sources. Analysis utilized STDS software.

Main Results:

  • Rotationally resolved spectra were obtained for seven IR-active fundamental vibrational modes (ν(30), ν(28), ν(27), ν(26), ν(25), ν(24), and ν(23)).
  • The characteristic rotational structure of spherical tops was observed and analyzed.
  • Accurate energy levels and rotational constants were determined for these modes, with rotational levels up to J = 107 included in the fit.

Conclusions:

  • The study presents the first accurate energy levels and rotational constants for seven fundamental modes of adamantane.
  • The analysis confirms the applicability of spherical top spectral analysis methods to adamantane.
  • This work provides crucial spectroscopic data for adamantane, advancing the understanding of its molecular dynamics.