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Instruments / Technical Area	Publication Details	Published
B22-Multimode InfraRed imaging And Microspectroscopy	Polyamorphism mirrors polymorphism in the liquid–liquid transition of a molecular liquid Finlay Walton , John Bolling , Andrew Farrell , Jamie Macewen , Christopher D. Syme , Mario González-Jiménez , Hans Martin Senn , Claire Wilson , Gianfelice Cinque , Klaas Wynne Journal Of The American Chemical Society DOI: 10.1021/jacs.0c01712 Diamond Proposal Number(s): [20351] Open Access Show Abstract ▼ Abstract: Liquid-liquid transitions between two amorphous phases in a single-component liquid have courted controversy. All known examples of liquid–liquid transitions in molecular liquids have been observed in the supercooled state suggesting an intimate connection with vitrification and locally favored structures inhibiting crystallization. However, there is precious little information about the local molecular packing in supercooled liquids meaning that the order parameter of the transition is still unknown. Here, we investigate the liquid–liquid transition in triphenyl phosphite and show that it is caused by the competition between liquid structures that mirror two crystal polymorphs. The liquid–liquid transition is found to be between a geometrically frustrated liquid to a dynamically frustrated glass. These results indicate a general link between polymorphism and polyamorphism and will lead to a much greater understanding of the physical basis of liquid–liquid transitions and allow the systematic discovery of other examples.	Apr 2020
I19-Small Molecule Single Crystal Diffraction	Jahn-Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(II) compounds Jeanet Conradie , Marrigje Marianne Conradie , Kinaan M. Tawfiq , Simon Coles , Graham J. Tizzard , Claire Wilson , Herman Potgieter New Journal Of Chemistry DOI: 10.1039/C8NJ03080D Diamond Proposal Number(s): [6916] Show Abstract ▼ Abstract: The syntheses, characterization and experimental solid state X-ray structures of five low-spin paramagnetic 2-pyridyl-(1,2,3)-triazole-copper compounds, [Cu(Ln)2Cl2], are presented in this study, for the following five Ln ligands: L2 = 2-(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)pyridine), L6 = 2-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)pyridine), L7 = 4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-4-yl)benzonitril), L8 = 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine) and L9 = 2-(1-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)pyridine). These five [Cu(Ln)2Cl2] complexes each contain two bidentate 2-pyridyl-(1,2,3)-triazole (Ln) and two chloride ions as ligands, with the Cu-N(pyridine) bonds, Cu-N(triazole) and Cu-Cl bonds trans to each other. All five [Cu(Ln)2Cl2] compounds display elongation Jahn-Teller distortion, either along opposite Cu-N(triazole) bonds, or along opposite Cu-Cl bonds, as indicated by their obtained solid state crystal structures. Quantum chemistry calculations, using density functional theory, indicated however that elongation Jahn-Teller distortion is in fact possible along any two opposite bonds in these octahedral compounds with the elongation distortion along the opposite Cu-N(triazole) bonds being the most stable structure.	Sep 2018
I19-Small Molecule Single Crystal Diffraction	New semiconducting radical-cation salts of chiral bis(2-hydroxylpropylthio)ethylenedithio TTF Jordan R. Lopez , Lee Martin , John D. Wallis , Hiroki Akutsu , Jun-Ichi Yamada , Shin-Ichi Nakatsuji , Claire Wilson , Jeppe Christensen , Simon J. Coles Crystengcomm 8 DOI: 10.1039/C7CE01014A Show Abstract ▼ Abstract: Electrocrystallisations of the chiral donor molecule S,S-bis(2-hydroxylpropylthio)ethylenedithiotetrathiafulvalene have produced a series of 1[thin space (1/6-em)]:[thin space (1/6-em)]1 semiconducting radical-cation salts with anions bromide, chloride, perchlorate and hexafluorophosphate. The flexibility and hydrogen bonding ability of the donor's chiral side chains lead to three quite different packing arrangements of donor cation pairs. Conductivity is maintained despite significant separations of donor cation pairs in some cases.	Aug 2017
I19-Small Molecule Single Crystal Diffraction	To bend or not to bend – are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity? Gary Conboy , Howard J. Spencer , Enrico Angioni , Alexander L. Kanibolotsky , Neil J. Findlay , Simon Coles , Claire Wilson , Mateusz B. Pitak , Chad Risko , Veaceslav Coropceanu , Jean-Luc Brédas , Peter J. Skabara Materials Horizons 3, 333 - 339 DOI: 10.1039/C6MH00051G Diamond Proposal Number(s): [8521] Open Access Show Abstract ▼ Abstract: We consider the roles of heteroatoms (mainly nitrogen, the halogens and the chalcogens) in dictating the conformation of linear conjugated molecules and polymers through non-covalent intramolecular interactions. Whilst hydrogen bonding is a competitive and sometimes more influential interaction, we provide unambiguous evidence that heteroatoms are able to determine the conformation of such materials with reasonable predictability.	Apr 2016
I19-Small Molecule Single Crystal Diffraction	exo-Methylene-BEDT-TTF and alkene-functionalised BEDT-TTF derivatives: synthesis and radical cation salts Matteo Zecchini , Jordan R. Lopez , Scott W. Allen , Simon J. Coles , Claire Wilson , Hiroki Akutsu , Lee Martin , John D. Wallis Rsc Advances 5 (39), 31104 - 31112 DOI: 10.1039/C5RA03921E Diamond Proposal Number(s): [8521, 11238] Open Access Show Abstract ▼ Abstract: Hydroxymethyl-BEDT-TTF is converted by tosylation and elimination into exo-methylene-BEDT-TTF whose exocyclic double bond leads to a small increase in the oxidation potential, and from which radical cation salts with perchlorate and triiodide have been prepared, the latter showing semiconductor properties. Allyloxymethyl- and allylthiomethyl-BEDT-TTF, the first BEDT-TTF derivatives with an alkene in the side chain, have been prepared, along with a 1 : 2 radical cation perchlorate salt of the former, an insulator which contains a donor dication.	Mar 2015
I19-Small Molecule Single Crystal Diffraction	O- vs. N-protonation of 1-dimethylaminonaphthalene-8-ketones: formation of a peri N-C bond or a hydrogen bond to the pi-electron density of a carbonyl group Nerea Mercadal , Stephen P. Day , Andrew Jarmyn , Mateusz Pitak , Simon J. Coles , Claire Wilson , Gregory J. Rees , John V. Hanna , John D. Wallis Crystengcomm 16 (36), 10943-10958 DOI: 10.1039/C4CE00981A Diamond Proposal Number(s): [8521] Open Access Show Abstract ▼ Abstract: X-ray crystallography and solid-state NMR measurements show that protonation of a series of 1-dimethylaminonaphthalene-8-ketones leads either to O protonation with formation of a long NC bond (1.6371.669 Å) between peri groups, or to N protonation and formation of a hydrogen bond to the π surface of the carbonyl group, the latter occurring for the larger ketone groups (C([double bond, length as m-dash]O)R, R = t-butyl and phenyl). Solid state 15N MAS NMR studies clearly differentiate the two series, with the former yielding significantly more deshielded resonances. This is accurately corroborated by DFT calculation of the relevant chemical shift parameters. In the parent ketones X-ray crystallography shows that the nitrogen lone pair is directed towards the carbonyl group in all cases.	Jul 2014
I19-Small Molecule Single Crystal Diffraction	Systematic experimental charge density analysis of anion receptor complexes Isabelle L. Kirby , Mark Brightwell , Mateusz B. Pitak , Claire Wilson , Simon J. Coles , Philip A. Gale Physical Chemistry Chemical Physics 16 (22) DOI: 10.1039/c3cp54858a Open Access Show Abstract ▼ Abstract: The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented. The hydrogen bonding in these multi-component systems was fully characterised using Bader's Quantum Theory of Atoms In Molecules (QTAIM) with the strength of the various NHanion hydrogen bonds quantified and the individual contributions of different intermolecular forces to the overall receptor: anion interaction derived by comparison of the charge densities in the related complexes. The strength of the NHanion hydrogen bonds was correlated to the basicity of the anion and related to the structure of the receptors. The geometric criteria used to identify hydrogen bonding interactions in standard resolution X-ray diffraction studies were shown to be valid for stronger interactions. However, these geometric criteria are less reliable and lead to assumptions that are not necessarily upheld when applied to weaker intermolecular interactions. The presence of these could only be confirmed by charge density studies. The effect that changes to the receptor substitution pattern have on the entire supramolecular system is illustrated by the differences in the electrostatic potential distributions and atomic charges across the series. The application of systematic high resolution studies to rationalise a variety of hostguest systems has been demonstrated.	Apr 2014
I19-Small Molecule Single Crystal Diffraction	Furosemide cocrystals: structures, hydrogen bonding, and implications for properties Bethany I. Harriss , Liana Vella-Zarb , Ivana Radosavljevic Evans , Claire Wilson Crystal Growth & Design 14 (2), 783 - 791 DOI: 10.1021/cg401662d Show Abstract ▼ Abstract: In this paper, we report the crystal growth of four cocrystals of furosemide (4-chloro-2-[(2-furanylmethyl)amino]-5-sulfamoylbenzoic acid), a loop diuretic drug used for the treatment of hypertension and edemas, prepared with p-aminobenzoic acid, nicotinamide, and isonicotinamide as coformers. We present four new crystal structures and elucidate the intermolecular interactions present in the cocrystals. The structures display interesting supramolecular chemistry: a number of different synthons, as well as short strong hydrogen bonds with partial proton transfer and indications of proton disorder. Using powder X-ray diffraction, solid state NMR, and thermal analysis, we provide evidence for the preparation of bulk samples of two compositions, namely, the 1:1 cocrystal of furosemide and p-aminobenzoic acid and 2:1 cocrystal of furosemide and isonicotinamide, highlighting the general necessity of such multitechnique approaches to characterize organic solids (including cocrystals and solvates) prepared by grinding methods. Finally, we correlate the structural features reported for the first time in this work with the previously published pharmacologically relevant properties (solubility and intrinsic dissolution rate) of the furosemide cocrystals.	Feb 2014
I19-Small Molecule Single Crystal Diffraction	Synthesis and characterisation of a new anion exchangeable layered hydroxyiodide Faye Y. Southworth , Claire Wilson , Simon J. Coles , Andrew M. Fogg Dalton Transactions 43 (27), 10451-10455 DOI: 10.1039/c4dt00123k Diamond Proposal Number(s): [6916] Show Abstract ▼ Abstract: Lu4O(OH)9I·3H2O is a new member of the anion exchangeable lanthanide hydroxyanion family of materials which has been synthesised hydrothermally. Its structure comprises positively charged [Lu4O(OH)9(H2O)3]+ layers with exchangeable charge balancing iodide anions located in the interlayer gallery. It has been found to undergo facile anion exchange reactions with dicarboxylate anions such as succinate and terephthalate at room temperature but reacts less readily with disulfonate anions such as 1,5- and 2,6-naphthalenedisulfonate under the same conditions. At reaction temperatures above 200 °C the cationic inorganic framework Lu3O(OH)6I·2H2O forms instead of the layered phase.	Feb 2014
I19-Small Molecule Single Crystal Diffraction	Systematic and controllable negative, zero, and positive thermal expansion in cubic Zr1–xSnxMo2O8 Sarah Tallentire , Felicity Child , Ian Andrew Fall , Liana Vella-Zarb , Ivana Evans , Matthew G. Tucker , David A. Keen , Claire Wilson , John S. O. Evans Journal Of The American Chemical Society 135 (34) DOI: 10.1021/ja4060564 Show Abstract ▼ Abstract: We describe the synthesis and characterization of a family of materials, Zr1–xSnxMo2O8 (0 < x < 1), whose isotropic thermal expansion coefficient can be systematically varied from negative to zero to positive values. These materials allow tunable expansion in a single phase as opposed to using a composite system. Linear thermal expansion coefficients, αl, ranging from −7.9(2) × 10–6 to +5.9(2) × 10–6 K–1 (12–500 K) can be achieved across the series; contraction and expansion limits are of the same order of magnitude as the expansion of typical ceramics. We also report the various structures and thermal expansion of “cubic” SnMo2O8, and we use time- and temperature-dependent diffraction studies to describe a series of phase transitions between different ordered and disordered states of this material.	Jul 2013

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