Neutron Scattering of Aromatic and Aliphatic Liquids

Marta Falkowska, Daniel T. Bowron, Haresh G. Manyar, Christopher Hardacre*, Tristan G. A. Youngs

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)
249 Downloads (Pure)

Abstract

Organic solvents, such as cyclohexane, cyclohexene, methylcyclohexane, benzene and toluene, are widely used as both reagents and solvents in industrial processes. Despite the ubiquity of these liquids, the local structures that govern the chemical properties have not been studied extensively. Herein, we report neutron diffraction measurements on liquid cyclohexane, cyclohexene, methylcyclohexane, benzene and toluene at 298 K to obtain a detailed description of the local structure in these compounds. The radial distribution functions of the centres of the molecules, as well as the partial distribution functions for the double bond for cyclohexene and methyl group for methylcyclohexane and toluene have been calculated. Additionally, probability density functions and angular radial distribution functions were extracted to provide a full description of the local structure within the chosen liquids. Structural motifs are discussed and compared for all liquids, referring specifically to the functional group and aromaticity present in the different liquids.
Original languageEnglish
Pages (from-to)2043-2055
Number of pages13
JournalChemPhysChem
Volume17
Issue number13
Early online date13 Apr 2016
DOIs
Publication statusPublished - 04 Jul 2016

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