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Related Concept Videos

IR Spectrum01:19

IR Spectrum

951
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.
Transmittance is defined as the ratio of the radiant power passing through a sample to that from the radiation's source. Multiplying the transmittance by 100 gives the percent transmittance (%T), which varies between 100% (no absorption) and 0%...
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Infrared (IR) Spectroscopy: Overview01:09

Infrared (IR) Spectroscopy: Overview

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When electromagnetic radiation passes through a material, atoms or molecules transition from a lower to a higher energy state by absorbing radiation corresponding to the energy difference between the two states. The absorption of infrared (IR) radiation causes transitions between vibrational energy levels in a molecule. Therefore, IR spectroscopy is a useful analytical tool for determining the molecular structure of molecules.
Different compounds display unique properties due to their...
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IR Frequency Region: Fingerprint Region01:03

IR Frequency Region: Fingerprint Region

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IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...
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IR Spectrometers01:25

IR Spectrometers

1.1K
There are two main infrared (IR) spectrophotometers: dispersive IR spectrometers and Fourier transform infrared (FTIR) spectrometers. In a dispersive IR spectrometer, a beam of infrared radiation produced by a hot wire is divided into two parallel equal-intensity beams using mirrors. One beam passes through the sample, while another is a reference beam. The beams then move through the monochromator, which separates the radiations into a continuous spectrum of different frequencies. The...
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IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

2.0K
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.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
2.0K
IR Spectrum Peak Intensity: Amount of IR-Active Bonds00:55

IR Spectrum Peak Intensity: Amount of IR-Active Bonds

603
When infrared radiation is passed through a molecule, absorption occurs if the molecule's vibration leads to a substantial change in its bond dipole moment. Transitions between vibrational energy levels, typically corresponding to infrared frequencies (4000–400 cm−1), allow absorption if the vibration significantly alters the dipole moment, making the molecule infrared active. The molecular bonds have different stretching and bending vibrations, resulting in various peaks with...
603

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Infrared Degenerate Four-wave Mixing with Upconversion Detection for Quantitative Gas Sensing
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Optimized infrared spectrum of mixtures.

D P Freitas1, F N N Pansini1, A J C Varandas1,2,3

  • 1Departamento de Física, Universidade Federal do Espírito Santo, Vitoria, Brazil.

Journal of Computational Chemistry
|August 28, 2024
PubMed
Summary

This study optimized infrared (IR) spectra calculations for HCN mixtures using density functional theory. The conductor-like polarizable continuum model (CPCM) solvent model significantly improved accuracy, offering a novel approach for analyzing molecular interactions.

Keywords:
DFT calculationsHHCNIR spectroscopy

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Physical Chemistry

Background:

  • Accurate prediction of molecular spectra is crucial for understanding chemical systems.
  • Infrared (IR) spectroscopy provides valuable insights into molecular structure and interactions.
  • Gas-phase calculations often fail to capture the nuances of condensed-phase phenomena.

Purpose of the Study:

  • To investigate the IR spectra of HCN mixtures using advanced computational methods.
  • To evaluate the impact of solvent models on spectral accuracy.
  • To develop an optimized methodology for precise theoretical spectral prediction.

Main Methods:

  • Density Functional Theory (DFT) with D3-B3LYP/aug-cc-pVDZ functional.
  • Conductor-like Polarizable Continuum Model (CPCM) for solvent effects.
  • Minimization of root mean square deviation (RMSD) between theoretical and experimental data.

Main Results:

  • CPCM solvent model significantly enhanced IR spectra accuracy compared to gas-phase calculations.
  • Dielectric constant showed minimal impact on the final spectral results.
  • An optimized methodology was established, minimizing RMSD and improving spectral feature capture.

Conclusions:

  • The proposed computational approach accurately predicts IR spectra for HCN mixtures.
  • This method enhances the understanding of molecular interactions in complex mixtures.
  • The optimized methodology offers a reliable tool for spectral analysis in condensed phases.