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Related Concept Videos

Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...
Mass Spectrometry of Amines01:15

Mass Spectrometry of Amines

In mass spectroscopy, amines undergo fragmentation to give parent ions with odd molecule weights. This observed mass spectrum follows the nitrogen rule; a molecule with an odd number of nitrogen atoms produces a molecular ion with an odd molecular weight. Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit strong molecular ion peaks, but acyclic aliphatic amines show...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

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

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...
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.
Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

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

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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N-methylcodeinium iodide--crystal structure and spectroscopic elucidation.

R W Seidel1, B R Bakalska, T Kolev

  • 1Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, 44780 Bochum, Germany.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|February 24, 2009
PubMed
Summary
This summary is machine-generated.

This study investigates N-methylcodeinium iodide, correlating its structure with spectroscopic properties using multiple advanced techniques. Findings reveal its crystal structure and molecular conformation, crucial for understanding opiate derivatives.

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Area of Science:

  • Crystallography
  • Spectroscopy
  • Computational Chemistry

Background:

  • Understanding the structure-property relationships of opiate alkaloids is essential for drug design and pharmacology.
  • N-methylcodeinium iodide is a derivative of codeine, a widely studied opiate.

Purpose of the Study:

  • To elucidate the correlation between the crystal structure and spectroscopic characteristics of N-methylcodeinium iodide.
  • To provide insights into the molecular conformation and electronic properties of the compound.

Main Methods:

  • Single crystal X-ray diffraction for structural determination.
  • Infrared-Linear Dichroism (IR-LD) spectroscopy, UV-Vis spectroscopy, and NMR spectroscopy for property analysis.
  • High-Performance Liquid Chromatography electrospray ionization tandem mass spectrometry (HPLC ESI MS/MS), thermal analysis, and quantum chemical calculations.

Main Results:

  • N-methylcodeinium iodide crystallizes in the P2(1)2(1)2(1) space group.
  • A moderate intermolecular OH...I- interaction of 3.442Å was observed.
  • The codeine molecule adopted a classical T-shape conformation with specific dihedral and interplanar angles for its rings.

Conclusions:

  • The study successfully correlated the structure of N-methylcodeinium iodide with its spectroscopic properties.
  • The obtained structural and conformational data are valuable for further research on opiate derivatives.