The Structure of Ethylbenzene, Styrene and Phenylacetylene Determined by Total Neutron Scattering

Abstract Organic solvents such as phenylacetylene, styrene and ethylbenzene are widely used in industrial processes, especially in the production of rubber or thermoplastics. Despite their important applications detailed knowledge about their structure is limited. In this paper the structures of these three aromatic solvents were investigated using neutron diffraction. The results show that many of their structural characteristics are similar, although the structure of phenylacetylene is more ordered and has a smaller solvation sphere than either ethylbenzene or styrene. Two regions within the first coordination sphere, in which the surrounding molecules show different preferable orientations with respect to the central molecule, were found for each liquid. Additionally, the localisation of the aliphatic chains reveals that they tend to favour closer interactions with each other than to the aromatic rings of the adjacent molecules.

• Publication year

  2017

• Venue

  ChemPhysChem

• Publication date

  2017-08-16

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1002/cphc.201700393PMID 28672104PMCID 5811833
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• Aliphatic chains tend to interact more closely with one another than with the aromatic rings of adjacent molecules.

  Confidence 0.90

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• Each liquid contains two regions in the first coordination sphere where neighboring molecules prefer different orientations relative to the central molecule.

  Confidence 0.92

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• The three aromatic solvents show broadly similar structural characteristics, but phenylacetylene is more ordered and has a smaller solvation sphere than ethylbenzene or styrene.

  Confidence 0.95

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• Neutron diffraction was used to determine the liquid structures of ethylbenzene, styrene, and phenylacetylene.

  Confidence 0.97

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review

• aliphatic chains

  molecular group

  Non-aromatic carbon chains attached to the solvent molecules discussed in the study.

  Aliases: alkyl chains

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• aromatic rings

  molecular group

  The benzene-ring portions of the solvent molecules that provide the aromatic framework.

  Aliases: benzene rings

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• ethylbenzene

  compound

  An aromatic solvent composed of a benzene ring with an ethyl substituent.

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• first coordination sphere

  structural feature

  The set of nearest neighboring molecules around a central molecule in a liquid or solution.

  Aliases: coordination shell

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• neutron diffraction

  method

  A scattering method that uses neutrons to probe atomic and molecular structure in condensed matter.

  Aliases: neutron scattering

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• phenylacetylene

  compound

  An aromatic solvent composed of a benzene ring with an ethynyl substituent.

  Aliases: ethynylbenzene

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• solvation sphere

  structural feature

  The local neighborhood of solvent molecules surrounding a molecule in the liquid state.

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review
• styrene

  compound

  An aromatic solvent composed of a benzene ring with a vinyl substituent.

  박진우 (dztg5apj7m) extractionB (s683577b42) reviewq (76h6bfydm6) review

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