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.
Highlights
The industrial importance of solvents is evident by the fact that in 2013 about US$ 25 billion were generated from their worldwide sale.[1]
The simulation boxes described by the EPSR-derived structure factors were used to calculate radial distribution functions (RDFs), partial radial distribution functions (PRDFs), angular radial distribution functions (ARDFs) and spatial distribution functions (SDFs)
The orientation of molecules within a liquid can be studied by analysing the ARDF, that is, the RDF plotted as a function of the angle q between the z axes of the central and surrounding molecules (08 < q < 908)
Summary
The industrial importance of solvents is evident by the fact that in 2013 about US$ 25 billion were generated from their worldwide sale.[1]. The presence of one double bond in the molecule flattens it and, as a consequence, the chair conformation is replaced by a half-chair form.[25] Methylcyclohexane is used as a solvent and is a component of jet fuel; it has two conformers with the methyl group either in an axial or equatorial configuration In this system, the latter conformation is higher in energy, resulting in a ratio of 20:1 of equatorial/axial conformers at 25 8C.[19] This liquid has been studied by using X-ray diffraction[26] and computational techniques.[27] Benzene, in turn, can be treated as a prototypical molecular liquid, from which the p–p interactions in more sophisticated systems can be evaluated.[12] Owing to its scientific. The results obtained for the five systems investigated, that is, cyclohexane, cyclohexene, methylcyclohexane, benzene and toluene, are described individually and, in the last section, a comparison of local ordering in these liquids is conducted
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
