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IR Spectrum01:19

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When infrared (IR) radiation passes through a molecule, the bonds stretch or bend by absorbing the radiation. This absorption creates the molecule's absorption spectrum, which is the plot of its percentage transmittance versus wavenumber.
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Infrared spectroscopy, also known as vibrational spectroscopy, is mainly used to determine the types of bonds and functional groups in molecules. In aldehydes and ketones, the carbonyl (C=O) bond shows an absorption around 1710 cm-1. The C=O bond vibration of an aldehyde occurs at lower frequencies than that of a ketone. In addition to the C=O absorption in an aldehyde, the aldehydic C–H bond also gives two peaks in the 2700–2800 cm-1 range. This absorption, coupled with the...
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Disorder Analysis in Infrared Spectroscopy of Acetylene Ice.

S L A Mello1, R C Pereira2, C F S Codeço3

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The Journal of Physical Chemistry. A
|August 16, 2024
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Researchers developed a new method to quantify disorder in acetylene ice films using infrared spectroscopy. This analysis suggests a potential second amorphous phase in acetylene ice, similar to high-density amorphous water ice.

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Area of Science:

  • Materials Science
  • Spectroscopy
  • Computational Chemistry

Background:

  • Investigating the amorphous phases of ice is crucial for understanding planetary science and astrophysics.
  • Acetylene ice is a relevant component in astrophysical environments, yet its structural properties remain incompletely understood.

Purpose of the Study:

  • To propose and apply a novel quantitative method for assessing disorder in acetylene ice films.
  • To explore the potential existence of a second amorphous phase in acetylene ice.

Main Methods:

  • Quantitative analysis of infrared spectrum data.
  • Application of the Brendel-Bormann model for dielectric function.
  • Density Functional Theory (DFT) calculations for molecular vibration modes.
  • Monomer-dimer model for amorphous ice and Levenberg-Marquardt nonlinear regression for peak-shape analysis.

Main Results:

  • The developed method successfully estimated the degree of disorder in acetylene ice films.
  • Evidence suggests the possibility of a second amorphous phase of acetylene ice, formed by annealing at approximately 15 K.
  • Comparison with literature data indicates that crystalline acetylene film possesses higher intrinsic disorder than crystalline acetylene aerosol.

Conclusions:

  • The proposed infrared spectroscopy-based method is effective for characterizing disorder in acetylene ice.
  • The findings suggest a new amorphous phase for acetylene ice, analogous to high-density amorphous water ice.
  • The study highlights differences in disorder across various acetylene phases (gas, film, aerosol) and establishes a crystallinity limit for acetylene ice films.