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Related Concept Videos

IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular hydrogen bonding...
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

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...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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.
According to Hooke's law, the vibrational frequency is directly proportional to the...
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

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 stretching vibration...
¹H NMR of Labile Protons: Deuterium (²H) Substitution00:48

¹H NMR of Labile Protons: Deuterium (²H) Substitution

This lesson illustrates the role of deuterium substitution in simplifying the NMR spectrum of compounds comprising labile protons. One method employed is the use of deuterium. Amongst the three isotopes of hydrogen, deuterium (2H) has a nucleus composed of one proton and one neutron. When the D2O solvent is added to a pure dry ethanol solution, its labile proton is substituted with deuterium.
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Solvent-dependent spectral diffusion in a hydrogen bonded "vibrational aggregate".

John T King1, Carlos R Baiz, Kevin J Kubarych

  • 1Department of Chemistry, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, USA.

The Journal of Physical Chemistry. A
|September 14, 2010
PubMed
Summary
This summary is machine-generated.

Two-dimensional infrared spectroscopy reveals viscosity-dependent spectral diffusion in dimanganese decacarbonyl (DMDC) within alcohol solvents. A vibrational exciton model explains spectral properties, treating DMDC as a "vibrational aggregate."

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Area of Science:

  • Physical Chemistry
  • Spectroscopy
  • Materials Science

Background:

  • Two-dimensional infrared (2DIR) spectroscopy probes molecular dynamics.
  • Dimanganese decacarbonyl (DMDC) serves as a model vibrational probe.
  • Viscosity influences spectral diffusion in molecular systems.

Purpose of the Study:

  • To measure the viscosity-dependent spectral diffusion of DMDC in alcohols using 2DIR spectroscopy.
  • To characterize the inhomogeneous energy landscape using a vibrational exciton model.
  • To investigate analogies between vibrational and electronic multichromophoric systems.

Main Methods:

  • Utilized 2DIR spectroscopy to study DMDC in various alcohol and alcohol-alkane mixtures.
  • Employed a vibrational exciton model with Gaussian-distributed disorder to analyze spectral data.
  • Characterized site energies and vibrational structure of DMDC.

Main Results:

  • Observed viscosity-dependent spectral diffusion with time scales from 2.67 ps to 5.33 ps.
  • Found alcohol-alkane mixtures yielded indistinguishable linear IR spectra but showed viscosity-dependent diffusion.
  • The vibrational exciton model accurately reproduced 1D IR spectra and inhomogeneous widths, supporting the
  • vibrational aggregate
  • concept.
  • Disorder-induced exciton localization explained exchange narrowing and line widths.
  • Diagonal disorder accounted for reduced molecular symmetry and appearance of Raman bands in the IR spectrum.

Conclusions:

  • DMDC in alcohols behaves as a "vibrational aggregate" where static inhomogeneity is key.
  • The excitonic model with disorder successfully captures 1D spectral details, predicts IR activity of forbidden modes, and explains inhomogeneous widths.
  • Analogies exist between vibrational aggregates and electronic multichromophoric systems like J-aggregates and light-harvesting complexes.