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Related Concept Videos

Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can...
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Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation01:01

Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation

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The fragmentation patterns observed for compounds such as carboxylic acids, esters, and amides in the mass spectra include ⍺-cleavage and McLafferty rearrangement. Fragmentation by ⍺-cleavage preferentially occurs at the carbon-carbon bond at the ⍺-position next to the carboxylic group to generate a neutral radical and a cation. Long chain compounds with hydrogen at their γ-carbon undergo McLafferty rearrangement to give a radical cation and a neutral alkene.
For example,...
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Intermolecular Forces03:13

Intermolecular Forces

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Molecular Shape and Polarity03:37

Molecular Shape and Polarity

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Dipole Moment of a Molecule
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Radical Formation: Homolysis00:54

Radical Formation: Homolysis

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A bond is formed between two atoms by sharing two electrons. When this bond is broken by supplying sufficient energy, either two electrons can be taken up by one atom forming ions by the cleavage called heterolysis, or the two electrons are shared by two atoms, with one each creating radicals by the cleavage called homolysis.
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Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
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Intermolecular Charge Transfer Induced Fragmentation of Formic Acid Dimers.

Jiaqi Zhou1, Shaokui Jia1, Xiaoqing Hu2

  • 1School of Physics, Xi'an Jiaotong University, Xi'an 710049, China.

Physical Review Letters
|June 24, 2023
PubMed
Summary
This summary is machine-generated.

Electron collision triggers charge transfer in formic acid (FA) dimers, leading to bond breaking. This intermolecular nonradiative charge transfer is crucial for understanding radiation damage in biological systems.

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Area of Science:

  • Chemical Physics
  • Molecular Dynamics
  • Quantum Chemistry

Background:

  • Double ionization of formic acid (FA) molecules can initiate complex chemical reactions.
  • Intermolecular charge transfer is a key process in molecular systems, influencing reactivity.
  • Understanding fragmentation pathways is vital for fields like radiation chemistry.

Purpose of the Study:

  • To investigate the mechanism of intermolecular nonradiative charge transfer in a double hydrogen-bonded formic acid dimer.
  • To elucidate the role of potential energy curve crossings in this charge transfer process.
  • To explore the implications of this phenomenon for molecular complexes and biological matter.

Main Methods:

  • Experimental: Fragment ion and electron coincident momentum measurements.
  • Computational: Ab initio calculations.
  • Analysis of potential energy curves and electronic states.

Main Results:

  • Direct evidence of intermolecular electron transfer from a neighboring FA molecule to fill a vacancy in a dicationic dimer.
  • Identification of potential energy curve crossing (FA^{++}+FA with FA^{+}+FA^{+*} curves) as the mechanism.
  • Observation of hydrogen bond breaking followed by C-H and C-O covalent bond cleavage.

Conclusions:

  • The studied charge transfer process is a general phenomenon in molecular complexes.
  • This mechanism contributes to bond dissociation following ionization.
  • Findings have significant implications for understanding radiation damage in biological tissues.