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Related Concept Videos

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

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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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.
According to Hooke's law, the vibrational frequency is directly proportional to...
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¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.4K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.1K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.1K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.2K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.2K
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...
1.2K
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

1.3K
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...
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Coupled Local-Mode Approach for the Calculation of Vibrational Spectra: Application to Protonated Water Clusters.

Matthew D Hanson1, Janel A Readnour1, Ali A Hassanali2

  • 1Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

The Journal of Physical Chemistry Letters
|September 16, 2021
PubMed
Summary

A new coupled local-mode (CLM) approach accurately calculates protonated water cluster (PWC) spectra. This method combines molecular dynamics simulations with vibrational frequency calculations, aiding interpretation of hydrated proton behavior.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Protonated water clusters (PWCs) are crucial for understanding the hydrated proton.
  • Spectroscopic studies provide insights into PWC structure and dynamics.
  • Existing methods may not fully capture spectral complexities.

Purpose of the Study:

  • Introduce and validate a novel coupled local-mode (CLM) approach.
  • Calculate and interpret OH stretch vibrational spectra of PWCs.
  • Enhance understanding of the hydrated proton's fundamental nature.

Main Methods:

  • Coupled local-mode (CLM) approach.
  • Density functional theory (DFT)-based *ab initio* molecular dynamics (AIMD) simulations for configuration sampling.
  • DFT calculations for local-mode vibrational frequencies and couplings.

Main Results:

  • CLM calculations show excellent agreement with experimental and higher-level computational data for H+(H2O)4 and H+(H2O)21 spectra.
  • Spectral decomposition aids in interpreting vibrational spectra.
  • CLM successfully identifies dominant configurations for H+(H2O)5.

Conclusions:

  • The CLM method is a reliable tool for calculating PWC vibrational spectra.
  • Capturing anharmonicity and coupling is vital for accurate spectral predictions.
  • The CLM approach facilitates detailed interpretation of hydrated proton spectra.