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Related Concept Videos

Structure of Amines01:19

Structure of Amines

2.5K
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
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NMR Spectroscopy Of Amines01:19

NMR Spectroscopy Of Amines

8.5K
In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is...
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Mass Spectrometry of Amines01:19

Mass Spectrometry of Amines

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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 parent ion with an odd molecular weight. The remaining fragments have an even mass.
Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit...
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Mass Spectrometry: Amine Fragmentation00:55

Mass Spectrometry: Amine Fragmentation

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Amines can be identified using mass spectroscopy based on their characteristic fragmentation patterns. The molecular ions of amines undergo fragmentation via ⍺-cleavage. The ⍺-cleavage of the carbon-carbon bonds in amines generates an alkyl radical and resonance-stabilized nitrogen-containing cation.
In amines, the number of nitrogen atoms affects the mass of the molecular ion, which is described by the nitrogen rule of mass spectrometry. This rule states that a compound containing...
1.5K
Structure and Physical Properties of Alkynes02:37

Structure and Physical Properties of Alkynes

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Introduction:
In nature, compounds containing both carbon and hydrogen are known as "hydrocarbons". Aliphatic hydrocarbons are compounds whose molecules contain saturated single bonds (i.e., alkanes) or unsaturated double or triple bonds. Alkenes contain carbon–carbon double bonds and have a structural formula CnH2n. Unsaturated hydrocarbons containing carbon–carbon triple bonds are called "alkynes" and are structurally represented by the formula CnH2n-2.
The...
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Microscopic Structure of Neat Linear Alkylamine Liquids: An X-Ray Scattering and Computer Simulation Study.

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Linear amines exhibit weaker hydrogen bonding and clustering compared to alkanols due to their headgroup symmetry. This difference, observed in X-ray scattering and simulations, explains the weaker prepeak in alkylamine studies.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Hydrogen bonding significantly influences the structure and properties of molecular liquids.
  • Alkylamines and alkanols are model systems for studying hydrogen bonding in organic compounds.

Purpose of the Study:

  • To investigate the differences in hydrogen bonding and clustering between linear alkylamines and alkanols.
  • To elucidate the structural origins of the scattering prepeak observed in these systems.

Main Methods:

  • X-ray scattering experiments were conducted on linear amines (propylamine to nonylamine).
  • Molecular dynamics simulations using various force field models (OPLS-UA, GROMOS-UA, CHARMM-AA) were performed.
  • Analysis focused on the structure factor and atomic correlations within the liquids.

Main Results:

  • Alkylamines show a prepeak in X-ray scattering that is approximately one order of magnitude weaker than that of alkanols.
  • Simulations confirm the presence of hydrogen-bonded clusters in both systems, with a prominent prepeak between nitrogen atoms.
  • The OPLS-UA model reproduced the prepeak in alkylamines, while GROMOS-UA and CHARMM-AA showed minimal prepeak.
  • The prepeak's amplitude is governed by a cancellation between charged group correlations and cross charged-uncharged correlations.

Conclusions:

  • The C2v symmetry of the amine headgroup hinders clustering by favoring cross correlations with the alkyl tail.
  • In contrast, the hydroxyl headgroup symmetry in alkanols promotes clustering and hinders cross correlations with the tail.
  • This interplay between charged and uncharged groups provides a general mechanism explaining scattering prepeaks in molecular liquids.