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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
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Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
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The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
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In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is...
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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
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High-Sensitivity Nuclear Magnetic Resonance at Giga-Pascal Pressures: A New Tool for Probing Electronic and Chemical Properties of Condensed Matter under Extreme Conditions
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Nitroethane at high density: an experimental and computational vibrational study.

Akio Yoshinaka1, Serge Desgreniers, Anguang Hu

  • 1Laboratoire de physique des solides denses, Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada. akio.yoshinaka@drdc-rddc.gc.ca.

Physical Chemistry Chemical Physics : PCCP
|April 22, 2021
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Summary
This summary is machine-generated.

High pressure studies reveal a new amorphous to crystalline transition in nitroethane. Hydrogen bond rearrangement occurs around 3.7-4.3 GPa, impacting vibrational spectra.

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Area of Science:

  • Spectroscopy
  • Materials Science
  • Physical Chemistry

Background:

  • Nitroethane's behavior under high pressure is not fully understood.
  • Vibrational spectroscopy provides insights into molecular structure and bonding.

Purpose of the Study:

  • To investigate the vibrational spectrum of nitroethane under varying pressures.
  • To identify phase transitions and structural changes in nitroethane.

Main Methods:

  • Raman scattering and infrared (IR) absorption spectroscopy were employed.
  • Nitroethane samples were compressed to high pressures (up to 16.9 GPa) at ambient temperature.

Main Results:

  • A novel amorphous to crystalline transition was identified between 1.59-1.63 GPa.
  • Davydov splitting indicated two molecules per unit cell, aligning with DFT predictions.
  • Discontinuities in mode evolution around 3.7-4.3 GPa suggest hydrogen bond rearrangement.

Conclusions:

  • High pressure significantly alters nitroethane's structure and bonding.
  • DFT calculations are valuable for predicting spectral changes.
  • Further studies may require longer equilibration times for crystallites.