http://hdl.handle.net/10468/492 2013-05-25T17:52:41Z 2013-05-25T17:52:41Z Daly, Carla A. Eccles, Kevin S. Bateman, Lorraine M. O'Boyle, Noel M. Lawrence, Simon E. Maguire, Anita R. http://hdl.handle.net/10468/946 2013-01-31T03:00:11Z 2012-12-01T00:00:00Z

Investigating the influence of the sulfur oxidation state on solid state Daly, Carla A.; Eccles, Kevin S.; Bateman, Lorraine M.; O'Boyle, Noel M.; Lawrence, Simon E.; Maguire, Anita R. Design, synthesis and structural characterization of a series of diphenylacetylene derivatives bearing organosulfur, amide and amine moieties has been achieved in which the molecular conformation is controlled through variation of the hydrogen bond properties on alteration of the oxidisation level of sulfur.

2012-12-01T00:00:00Z O'Dwyer, Colm Gannon, G. McNulty, D. Buckley, D. Noel Thompson, Damien http://hdl.handle.net/10468/922 2013-02-27T17:15:40Z 2012-10-01T00:00:00Z

Accommodating curvature in a highly ordered functionalized metal oxide nanofiber: synthesis, characterization and multi-scale modeling of layered nanosheets O'Dwyer, Colm; Gannon, G.; McNulty, D.; Buckley, D. Noel; Thompson, Damien A key element in the rational design of hybrid organic-inorganic nanostructures, is control of surfactant packing and adsorption onto the inorganic phase in crystal growth and assembly. In layered single crystal nanofibers and bilayered 2D nanosheets of vanadium oxide, we show how the chemisorption of preferred densities of surfactant molecules can direct formation of ordered, curved layers. The atom-scale features of the structures are described using molecular dynamics simulations that quantify surfactant packing effects and confirm the preference for a density of 5 dodecanethiol molecules per 8 vanadium attachment sites in the synthesised structures. This assembly maintains a remarkably well ordered interlayer spacing, even when curved. The assemblies of interdigitated organic bilayers on V2O5 are shown to be sufficiently flexible to tolerate curvature while maintaining a constant interlayer distance without rupture, delamination or cleavage. The accommodation of curvature and invariant structural integrity points to a beneficial role for oxide-directed organic film packing effects in layered architectures such as stacked nanofibers and hybrid 2D nanosheet systems.

2012-10-01T00:00:00Z Milner, Sinéad E. Maguire, Anita R. http://hdl.handle.net/10468/609 2012-07-11T02:00:39Z 2012-05-20T00:00:00Z

Recent trends in whole cell and isolated enzymes in enantioselective synthesis Milner, Sinéad E.; Maguire, Anita R. Modern synthetic organic chemistry has experienced an enormous growth in biocatalytic methodologies; enzymatic transformations and whole cell bioconversions have become generally accepted synthetic tools for asymmetric synthesis. This review details an overview of the latest achievements in biocatalytic methodologies for the synthesis of enantiopure compounds with a particular focus on chemoenzymatic synthesis in non-aqueous media, immobilisation technology and dynamic kinetic resolution. Furthermore, recent advances in ketoreductase technology and their applications are also presented.

2012-05-20T00:00:00Z Eccles, Kevin S. Morrison, Robin Stokes, Stephen P. O'Mahony, Graham E. Hayes, John Kelly, Dawn M. O'Boyle, Noel M. Fábián, László Moynihan, Humphrey A. Maguire, Anita R. Lawrence, Simon E. http://hdl.handle.net/10468/920 2013-01-30T11:20:54Z 2012-05-01T00:00:00Z

Utilizing sulfoxide···iodine halogen bonding for cocrystallization Eccles, Kevin S.; Morrison, Robin; Stokes, Stephen P.; O'Mahony, Graham E.; Hayes, John; Kelly, Dawn M.; O'Boyle, Noel M.; Fábián, László; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E. The propensity of a range of different sulfoxides and sulfones to cocrystallize with either 1,2- or 1,4-diiodotetrafluorobenzene, via I•••O=S halogen bonding, was investigated. Cocrystallization occurred exclusively with 1,4-diiodotetrafluorobenzene in either a 1:1 or 1:2 stoichiometry of the organohalide and the sulfoxide, respectively, depending on the sulfoxide used. It was found that the stoichiometry observed was not necessarily related to whether the oxygen acts as a single halogen bond acceptor or if it is bifurcated; with I•••π interactions observed in two of the cocrystals synthesized. Only those cocrystals with a 1:2 stoichiometry exhibit C−H•••O hydrogen bonding in addition to I•••O=S halogen bonding. Examination of the Cambridge Structural Database shows that (i) the I•••O=S interaction is similar to other I•••O interactions, and (ii) the I•••π interaction is significant, with the distances in the two cocrystals among the shortest known.

2012-05-01T00:00:00Z