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Related Concept Videos

¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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 first.
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...

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Glycine and its hydrated complexes: a matrix isolation infrared study.

Clifton Espinoza1, Jan Szczepanski, Martin Vala

  • 1Department of Chemistry and Center for Chemical Physics, University of Florida, Gainesville, Florida 32611-7200, USA.

The Journal of Physical Chemistry. A
|April 22, 2010
PubMed
Summary

This study reveals glycine's preferred structure and how water molecules interact with it. Hydration primarily occurs at the carboxylic acid group, influencing glycine's molecular configuration.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Understanding molecular interactions is crucial in chemistry.
  • Glycine, the simplest amino acid, serves as a model for studying hydration effects.
  • Previous studies have explored glycine's structure, but its hydration complexes require further investigation.

Purpose of the Study:

  • To determine the preferred structures of bare glycine and its hydrated complexes (glycine.H2O and glycine.(H2O)2).
  • To elucidate the interaction sites and hydrogen bonding patterns during glycine hydration.
  • To compare experimental spectroscopic data with theoretical calculations for structural validation.

Main Methods:

  • Fourier transform infrared (FTIR) spectroscopy of glycine and its water complexes isolated in argon matrices at 12 K.
  • Density functional theory (DFT) calculations (MPW1PW91/6-311++G(d,p)) to predict harmonic and anharmonic vibrational frequencies.
  • Ab initio calculations (MP2/aug-cc-pVDZ) for improved potential energy surface modeling.

Main Results:

  • Bare glycine predominantly adopts a C(s) symmetry structure (G-1) with intramolecular hydrogen bonding.
  • Minor conformers (G-2, G-3) of bare glycine were identified, with G-3 being unstable at higher temperatures.
  • The first water molecule preferentially hydrates the carboxylic acid group of glycine, forming stable hydrogen bonds.
  • Evidence suggests a minor hydrated G-2 structure and less definitive assignments for the glycine.(H2O)2 complex.

Conclusions:

  • The study successfully identified the dominant structure of bare glycine and its initial hydration complex.
  • DFT and ab initio calculations provide reliable predictions for vibrational spectra, aiding structural determination.
  • Further research is needed to fully characterize the glycine.(H2O)2 complex due to spectral complexities.