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Related Concept Videos

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
1.4K
Prochirality02:05

Prochirality

5.2K
The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...
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¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons00:58

¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons

3.7K
Replacing each alpha-hydrogen in chloroethane by bromine (or a different functional group) yields a pair of enantiomers. Such protons are called prochiral or enantiotopic and are related by a mirror plane. Enantiotopic protons are chemically equivalent in an achiral environment. Because most proton NMR spectra are recorded using achiral solvents, enantiotopic hydrogens yield a single signal.
In chiral compounds such as 2-butanol, replacing the methylene hydrogens at C3 produces a pair of...
3.7K
Molecules with Multiple Chiral Centers02:25

Molecules with Multiple Chiral Centers

16.0K
Molecules that possess multiple chiral centers can afford a large number of stereoisomers. For instance, while some molecules like 2-butanol have one chiral center, defined as a tetrahedral carbon atom with four different substituents attached, several molecules like butane-2,3-diol have multiple chiral centers. A simple formula to predict the number of stereoisomers possible for a molecule with n chiral centers is 2n. However, there can be a lower number where some of the stereoisomers are...
16.0K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

2.1K
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...
2.1K
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.8K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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Updated: Mar 7, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Raman scattering-based multiconformational analysis for probing the structural differences between acetylcholine and

Belén Hernández1, Pascal Houzé2, Fernando Pflüger3

  • 1CNRS UMR 7369, Laboratoire Matrice Extracellulaire et Dynamique Cellulaire, Université de Reims Champagne Ardenne, UFR Sciences Exactes et Naturelles, Moulin de la Housse, 51687 Reims Cedex 2, France; Groupe de Biophysique Moléculaire, Sorbonne Paris Cité, Université Paris 13, UFR Santé-Médecine-Biologie Humaine, 74 Rue Marcel Cachin, 93017 Bobigny Cedex, France.

Journal of Pharmaceutical and Biomedical Analysis
|February 10, 2017
PubMed
Summary

This study uses Raman spectroscopy to analyze acetylcholine conformers, revealing hydration sites and distinguishing bound water. The findings enhance understanding of neurotransmitter interactions and aqueous environments.

Keywords:
AcetylcholineAcetylthiocholineDensity functional theory calculationsImplicit and explicit hydrationMulticonformational analysisRaman scattering

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Area of Science:

  • Biochemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Acetylcholine is a key neurotransmitter with significant cellular interactions.
  • Molecular flexibility and chemical groups stabilize acetylcholine binding.
  • Understanding acetylcholine's stable conformers is crucial for its biological function.

Purpose of the Study:

  • To explore Raman scattering for multiconformational analysis of acetylcholine.
  • To identify the most stable conformers of acetylcholine in solution.
  • To investigate the influence of structural analogues on molecular conformation.

Main Methods:

  • Multiconformational analysis using Raman scattering.
  • Simultaneous analysis of acetylcholine and acetylthiocholine.
  • Density functional theory (DFT) calculations for conformational energy.
  • Calculation of Raman spectra based on thermal averaging of conformers.

Main Results:

  • Raman spectroscopy effectively distinguished acetylcholine and acetylthiocholine.
  • Oxygen to sulfur substitution significantly altered conformer energy ordering.
  • DFT calculations supported experimental observations on conformer stability.
  • Identified carbonyl and trimethylammonium groups as primary hydration sites.
  • Differentiated bound and bulk water molecules using Raman spectral analysis.

Conclusions:

  • Raman scattering is a powerful tool for acetylcholine conformer analysis.
  • Molecular structure, particularly sulfur substitution, impacts conformational preferences.
  • Acetylcholine's charged groups are key for hydration in aqueous solutions.
  • Raman spectroscopy can probe water structure around molecules.