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Research

Physical Organic and Assembly

The study of mechanism, structure-reactivity, dynamics, binding, self-assembly and non-covalent interactions with a focus on a quantitative, molecular level understanding of properties.

The Physical Organic & Assembly research grouping investigates extremely wide ranging topics, stretching from the development of new methods for catalysing reactions, using organic and biological reaction mechanisms, developing better understanding of organic reactions, to the development of sensors, gels and imaging and resonance probes, and the directed assembly of functional multicomponent systems.

Underpinning this breadth of applications, the grouping offers expertise in a range of multidisciplinary scientific skills, including, supramolecular chemistry, physical organic chemistry, reaction mechanism and structural optimisation, new chiral complexes, carboranes, new synthetic chemistry, synthesis, characterisation, electrochemistry, kinetics, fluorination and bioconjugation, and state of the art analytical techniques such as spectroscopy (NMR, IR, UV-vis, MS, Raman, circularly polarised luminescence (CPL)), DFT Modeling, LC, microscopy and X-ray diffraction, Applied Photophysics, kinetic methods, specialist equipment for work using gases under high pressure and elemental fluorine, crystallography and charge density analysis. Combining these skills enables the research grouping to build up a detailed, quantitative understanding of the fundamental physical, chemical and biological properties of organic molecules.

The grouping has international collaborations with academic and industrial research groups and close links with the optoelectronics, pharmaceutical, medical diagnostics and chemical process sectors.

Selected Recent Publications

Manrique, David Zsolt, Huang, Cancan, Baghernejad, Masoud, Zhao, Xiaotao, Al-Owaedi, Oday A., Sadeghi, Hatef, Kaliginedi, Veerabhadrarao, Hong, Wenjing, Gulcur, Murat, Wandlowski, Thomas, Bryce, Martin R. & Lambert, Colin J. (2015). A quantum circuit rule for interference effects in single-molecule electrical junctions. Nature Communications 6: 6389.

Yoshida, Koji, Pobelov, Ilya V., Manrique, David Zsolt, Pope, Thomas, Mészáros, Gábor, Gulcur, Murat, Bryce, Martin R., Lambert, Colin J. & Wandlowski, Thomas (2015). Correlation of breaking forces, conductances and geometries of molecular junctions. Scientific Reports 5: 9002.

Holmes, J., Pask, C.M., Fox, M.A. & Willans, C.E. (2016). Tethered N-heterocyclic carbene–carboranes: unique ligands that exhibit unprecedented and versatile coordination modes at rhodium. Chemical Communications 52(38): 6443-6446.

Kahlert,J., Stammler, H.-J. Neumann, B., Harder, R.A. , Weber, L. & Fox, M.A (2014). Crystal structures of the carborane dianions, [1,4-(PhCB10H10C)2C6H4]2- and [1,4-(PhCB10H10C)2C6F4]2-, and the stabilizing role of the para-phenylene unit on unusual 2n+3 SE clusters. Angewandte Chemie International Edition 53(14): 3702-3705.

Carvalho, A., O’Donoghue, A. C., Hodgson, D. R. W. & Kamerlin, S. C. L. (2015). Understanding Thio-Effects in Simple Phosphoryl Systems: Role of Solvent Effects and Nucleophile Charge. Organic and Biomolecular Chemistry 13(19): 5391-5398.

Townsend, P.D., Rodgers, T.L., Glover, L.C., Korhonen, H.J., Richards, S.A., Colwell, L.J., Pohl, E., Wilson, M.R., Hodgson, D.R.W., McLeish, T.C.B. & Cann, M.J. (2015). The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein. Journal of Biological Chemistry 290(36): 22225-22235.

Cheng, C., McGonigal, P. R., Stoddart, J. F. & Astumian, R. D. (2015). Design and Synthesis of Nonequilibrium Systems. ACS Nano 9(9): 8672-8688.

McGonigal, P.R., Deria, P., Hod, I., Moghadam, P.Z., Avestro, A.-J., Horwitz, N.E., Gibbs-Hall, I.C., Blackburn, A.K., Chen, D., Botros, Y.Y., Wasielewski, M.R., Snurr, R.Q., Hupp, J.T., Farha, O.K. & Stoddart, J.F. (2015). Electrochemically addressable trisradical rotaxanes organized within a metal–organic framework. Proceedings of the National Academy of Sciences 112(36): 11161-11168.

Collett, C. J., Massey, R. S., Taylor, J. E., Maguire, O. R., O'Donoghue, A. C. & Smith, A. D. (2015). Rate and Equilibrium Constants for the Addition of N-Heterocyclic Carbenes into Benzaldehydes: A Remarkable 2-Substituent Effect. Angewandte Chemie International Edition 54(23): 6887-6892.

O'Donoghue, A.C. & Smith, A.D. (2013). Mechanistic insights into the triazolylidene-catalysed Stetter and benzoin reactions: role of the N-aryl substituent. Chemical Science 4(4): 1514-1522.

Delbianco, M., Sadovnikova, V., Bourrier, E., Mathis, G., Lamarque, L., Zwier, J.M. & Parker, D. (Published). Bright, highly water soluble triazacyclononane europium complexes to detect ligand binding with time-resolved FRET microscopy. Angewandte Chemie International Edition 53(40): 10718-10722.

Funk, A.M., Finney, K.-L.N.A., Harvey, P., Kenwright, A.M., Neil, E.R., Rogers, N.J., Senanayake, P.K. & Parker, D. (2015). Critical analysis of the limitations of Bleaney's theory of magnetic anisotropy in paramagnetic lanthanide coordination complexes. Chemical Science 6(3): 1655-1662.

Abraham, F., Ford, W.E., Scholz, F., Nelles, G., Sandford, G. & von Wrochem, F. (2016). Surface Energy and Work Function Control of AlOx/ Al Surfaces by Fluorinated Benzylphosphonic Acids. ACS Applied Materials & Interfaces

Harsanyi, A. & Sandford, G. (2015). Fluorine gas for life science syntheses: green metrics to assess selective direct fluorination for the synthesis of 2-fluoromalonate esters. Green Chemistry 17(5): 3000-3009.

Cayuela, Angelina, Kennedy, Stuart R., Soriano, M. Laura, Valcárcel, Miguel & Steed, Jonathan W. (2015). Fluorescent carbon dot–molecular salt hydrogels. Chemical Science 6(11): 6139-6146.

Dawn, Arnab, Andrew, Katherine S., Yufit, Dmitry S., Hong, Yuexian, Reddy, J. Prakasha, Jones, Christopher D., Aguilar, Juan A. & Steed, Jonathan W. (2015). Supramolecular Gel Control of Cisplatin Crystallization: Identification of a New Solvate Form Using a Cisplatin-Mimetic Gelator. Crystal Growth & Design 15(9): 4591-4599.

Muñoz-Rodríguez, R., Buñuel, E., Fuentes, N., Williams, J.A.G. & Cárdenas, D.J. (2015). A heterotrimetallic Ir(III), Au(III) and Pt(II) complex incorporating cyclometallating bi- and tridentate ligands simultaneous emission from different luminescent metal centres leads to broad-band light emission. Dalton Transactions 44(18): 8394-8405.

Saleh, S., Moore II, B., Srebro, M., Vanthuyne, N., Toupet, L., Williams, J. A. G., Roussel, C., Deol, K. K., Muller, G., Autschbach, J. & Crassous, C. (2015). Acid/base-triggered switching of circularly polarized luminescence and electronic circular dichroism in organic and organometallic helicenes. Chemistry - A European Journal 21(4): 1673-1681.

Yufit, D.S. & Fox, M.A. (2016). Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform. Structural Chemistry 27(1): 9-15.

Gluyas, J.B.G., Manici, V., Gückel, S., Vincent, K.B., Yufit, D.S., Howard, J.A.K., Skelton, B.W., Beeby, A., Kaupp, M. & Low, P.J. (2015). Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations. The Journal of Organic Chemistry 80(22): 11501-11512.

ESOR 2017 was hosted in Durham 3-8 September 2017