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Related Concept Videos

Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

4.3K
Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...
4.3K
Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

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Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
4.3K
Mass Spectrometry: Aromatic Compound Fragmentation01:23

Mass Spectrometry: Aromatic Compound Fragmentation

2.7K
Upon ionization, aromatic compounds generate a molecular ion that is observed as a prominent peak in their mass spectra. For example, the molecular ion peak for benzene appears at a mass-to-charge ratio of 78, while toluene is observed at a mass-to-charge ratio of 92. The molecular ion benzene is highly stable and does not readily undergo further fragmentation due to the significant amount of energy required to disrupt the aromatic stability of the benzene ring. In contrast, the molecular ion...
2.7K
Mass Spectrometry: Branched Alkane Fragmentation01:29

Mass Spectrometry: Branched Alkane Fragmentation

1.9K
This lesson delves into the mass spectrometry of branched alkane fragmentation. Branched alkanes possess secondary or tertiary carbon atoms, which generate relatively stable carbocations if the cleavage occurs at the branching point. The high stability of carbocations drives the instant fragmentation of branched alkanes. Accordingly, the branched alkane's molecular ion peak is very weak or invisible in the mass spectra, especially in comparison to a linear alkane.
1.9K
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

29.6K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
29.6K
Frost Circles for Different Conjugated Systems01:18

Frost Circles for Different Conjugated Systems

4.3K
The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
4.3K

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Towards unsupervised polyaromatic hydrocarbons structural assignment from SA-TIMS-FTMS data.

Paolo Benigni1, Rebecca Marin1, Francisco Fernandez-Lima1

  • 1Department of Chemistry and Biochemistry, Florida International University, Miami, FL, USA.

International Journal for Ion Mobility Spectrometry : Official Publication of the International Society for Ion Mobility Spectrometry
|November 4, 2015
PubMed
Summary
This summary is machine-generated.

A new workflow correlates accurate mass and mobility measurements with 3D structures for analyzing polyaromatic hydrocarbons. This method enhances structural assignment in ion mobility spectrometry (IMS) coupled with mass spectrometry (MS).

Keywords:
Candidate structure generationCollision cross section calculationIn silico IMS-MS assignmentIon mobility spectrometrySA-TIMS-FTMS

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Area of Science:

  • Analytical Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • High-resolution ion mobility analyzers and ultrahigh-resolution mass spectrometers necessitate advanced theoretical workflows.
  • Correlating experimental accurate mass and mobility data with 3D structures is crucial for molecular analysis.

Purpose of the Study:

  • To describe a general workflow for unsupervised 3D structural assignment using accurate mass and mobility measurements.
  • To demonstrate the workflow's application in analyzing polyaromatic hydrocarbons from Coal Tar SRM 1597a.

Main Methods:

  • Unsupervised 3D structural assignment based on accurate mass and mobility measurements.
  • In silico 2D-3D structure generation and theoretical mobility calculations.
  • Application of selected accumulation - trapped ion mobility spectrometry (SA-TIMS) coupled to Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS).

Main Results:

  • A workflow was developed and validated for correlating experimental data with theoretical 3D structures.
  • The workflow successfully analyzed polyaromatic hydrocarbons in Coal Tar SRM 1597a.

Conclusions:

  • The proposed workflow provides a robust method for 3D structural assignment in ion mobility spectrometry.
  • The workflow is adaptable to various IMS scenarios and can incorporate MSⁿ and IMSⁿ for enhanced accuracy.