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Structure determination of liquid biofuels via in-situ cryocrystallisation and single crystal X-ray diffraction

Abstract

In-situ cryocrystallisation in combination with a zone-melting technique enabled the crystal structure determination of a homologous series of low-melting n-alkyl methyl esters Cn-1H2n+1CO2CH3, from methyl pentanoate (n = 5) to methyl tridecanoate (n = 13) by single crystal X-ray diffraction. Two isostructural groups were identified: The odd-numbered triclinic members (C9,11,13) and the even-numbered orthorhombic members (C8,10,12). All observed structural trends, similarities and differences in intermolecular contacts, including the odd-even effect observable in melting point behaviour and unit cell parameters, are easily visualised and described by 2D fingerprint plots, generated from the calculated Hirshfeld Surfaces, in combination with atom-atom Coulomb-London-Pauli (AA-CLP) lattice energy calculations.

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Publication details

The article was received on 30 Sep 2018, accepted on 05 Nov 2018 and first published on 05 Nov 2018


Article type: Paper
DOI: 10.1039/C8CE01673A
Citation: CrystEngComm, 2018, Accepted Manuscript
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    Structure determination of liquid biofuels via in-situ cryocrystallisation and single crystal X-ray diffraction

    S. J. Prathapa, C. Slabbert, M. A. Fernandes and A. Lemmerer, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE01673A

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