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SNi from SN2: a front-face mechanism ‘synthase’ engineered from a retaining hydrolase (2017)
Journal Article
Iglesias-Fernández, J., Hancock, S. M., Lee, S. S., Khan, M., Kirkpatrick, J., Oldham, N. J., …Davis, B. G. (in press). SNi from SN2: a front-face mechanism ‘synthase’ engineered from a retaining hydrolase. Nature Chemical Biology, 13, doi:10.1038/nchembio.2394

SNi or SNi-like mechanisms, in which leaving group departure and nucleophile approach occur on the same ‘front’ face, have been observed previously experimentally and computationally in both the chemical and enzymatic (glycosyltransferase) substituti... Read More about SNi from SN2: a front-face mechanism ‘synthase’ engineered from a retaining hydrolase.

Piperazine-based N4-type 16-membered macroheterocycles and their nickel(II) complexes (2017)
Journal Article
Vatsadze, S. Z., Krut’ko, D. P., Blake, A. J., & Mountford, P. (2017). Piperazine-based N4-type 16-membered macroheterocycles and their nickel(II) complexes. https://doi.org/10.6060/mhc161179v

Square-planar diamagnetic nickel(II) complexes 5a and 5b containing 16-membered diamino-diimino ligands were prepared from the corresponding open-chain complexes 2a and 2b via condensation with o-phthalic dialdehyde in methanol. The solid-state struc... Read More about Piperazine-based N4-type 16-membered macroheterocycles and their nickel(II) complexes.

Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., Whalley, L. E., & Wright, T. G. (in press). Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences. Journal of Chemical Physics, doi:10.1063/1.4986862. ISSN 0021-9606

A study of the vibration and vibration-torsion levels of para-fluorotoluene (pFT) in the 580–830 cm-1 region is presented, where a number of features are located whose identity is complicated by interactions and overlap. We examine this region with a... Read More about Vibration and vibration-torsion levels of the S1 state of para-fluorotoluene in the 580–830 cm-1 range: interactions and coincidences.

Diagenesis in salt dome roof strata: barite - calcite assemblage in Jebel Madar, Oman (2017)
Journal Article
Vandeginste, V., Stehle, M. C., Jourdan, A., Bradbury, H. J., Manning, C., & Cosgrove, J. W. (in press). Diagenesis in salt dome roof strata: barite - calcite assemblage in Jebel Madar, Oman. Marine and Petroleum Geology, doi:10.1016/j.marpetgeo.2017.06.008. ISSN 0264-8172

Halokinesis causes a dynamic structural evolution with the development of faults and fractures, which can act as either preferential fluid pathways or barriers. Reconstructing reactive fluid flow in salt dome settings remains a challenge. This contri... Read More about Diagenesis in salt dome roof strata: barite - calcite assemblage in Jebel Madar, Oman.

An antiferromagnetically coupled heterometal Cu6Fe wheel (2017)
Journal Article
Saiki, R., Yoshida, N., Hoshino, N., Newton, G. N., Shiga, T., & Oshio, H. (2017). An antiferromagnetically coupled heterometal Cu6Fe wheel. Chemistry Letters, 46(8), doi:10.1246/cl.170365. ISSN 0366-7022

A heterometal Cu6Fe wheel molecule, [CuII6FeIII(HL)6- (OH)2(OCH3)4](NO3)3¢6H2O (1¢6H2O) (H2L = 1-(2-pyridine) 3-(2-pyrrole)acetylacetone) was synthesized by the one-pot reaction of H2L with copper and iron sources. X-ray structural analysis reveals t... Read More about An antiferromagnetically coupled heterometal Cu6Fe wheel.

Interactions and stabilisation of acetone, sulfur dioxide and water with 1-octyl-3-methylimidazolium tetrafluoroborate [OMIM][BF4] at low temperatures (2017)
Journal Article
Syres, K., Buckley, M., Syres, K. L., & Jones, R. G. (in press). Interactions and stabilisation of acetone, sulfur dioxide and water with 1-octyl-3-methylimidazolium tetrafluoroborate [OMIM][BF4] at low temperatures. Faraday Discussions, 206, 475-495. https://doi.org/10.1039/C7FD00146K

The interactions between three small molecules, water (H2O), sulfur dioxide (SO2) and acetone ( (CH3)2CO ) with the ionic liquid (IL) 1-octyl-3-methylimidazolium tetrafluoroborate, [OMIM][BF4], have been determined using line of sight temperature pro... Read More about Interactions and stabilisation of acetone, sulfur dioxide and water with 1-octyl-3-methylimidazolium tetrafluoroborate [OMIM][BF4] at low temperatures.

Arylative intramolecular allylation of ketones with 1,3-enynes enabled by catalytic alkenyl-to-allyl 1,4-Rh(I) migration (2017)
Journal Article
Partridge, B. . M., Callingham, M., Lewis, W., & Lam, H. W. (2017). Arylative intramolecular allylation of ketones with 1,3-enynes enabled by catalytic alkenyl-to-allyl 1,4-Rh(I) migration. Angewandte Chemie International Edition, 56(25), doi:10.1002/anie.201703155

Alkenyl-to-allyl 1,4-Rh(I) migration enables the generation of nucleophilic allylrhodium(I) species by remote C–H activation. This new mode of reactivity was employed in the diastereoselective reaction of arylboron reagents with substrates containing... Read More about Arylative intramolecular allylation of ketones with 1,3-enynes enabled by catalytic alkenyl-to-allyl 1,4-Rh(I) migration.

A more critical role for silicon in the catalytic Staudinger amidation: silanes as non-innocent reductants (2017)
Journal Article
Andrews, K. G., & Denton, R. M. (2017). A more critical role for silicon in the catalytic Staudinger amidation: silanes as non-innocent reductants. Chemical Communications, 53(57), 7982-7985. doi:10.1039/C7CC03076B

Amides are ubiquitous in organic chemistry and occur in some of the most important natural and non-natural molecules such as peptides, pharmaceuticals and polymers.1 For this reason, amidation reactions are some of the most frequently carried out pro... Read More about A more critical role for silicon in the catalytic Staudinger amidation: silanes as non-innocent reductants.

Straightforward synthesis of 2- and 2,8-substituted tetracenes (2017)
Journal Article
Woodward, S., Ackermann, M., Ahirwar, S., Burroughs, L., Robert Garrett, M., Ritchie, J., …Woodward, P. (in press). Straightforward synthesis of 2- and 2,8-substituted tetracenes. Chemistry - A European Journal, doi:10.1002/chem.201701170

A simple regiospecific route to otherwise problematic substituted tetracenes is described. The diverse cores (E)- 1,2-Ar1CH2(HOCH2)C=C(CH2OH)I (Ar1 = Ph, 4-MePh, 4-MeOPh, 4-FPh) and (E)-1,2-I(HOCH2)C=C(CH2OH)I, accessed from ultra-low cost HOCH2C≡CCH... Read More about Straightforward synthesis of 2- and 2,8-substituted tetracenes.

Tuning the electronic environment of the anion by using binary ionic liquid mixtures (2017)
Journal Article
Men, S., & Licence, P. (2017). Tuning the electronic environment of the anion by using binary ionic liquid mixtures. Chemical Physics Letters, 681, doi:10.1016/j.cplett.2017.05.049

The electronic environment of the anion is tuned by using binary ionic liquid mixtures employing a com- mon anion and two cations with large difference in acidity. X-ray photoelectron spectroscopy is used to monitor the change of the electronic envir... Read More about Tuning the electronic environment of the anion by using binary ionic liquid mixtures.

An imaging photoelectron-photoion coincidence investigation of homochiral 2R,3R-butanediol clusters (2017)
Journal Article
Daly, S. (2017). An imaging photoelectron-photoion coincidence investigation of homochiral 2R,3R-butanediol clusters. Journal of Chemical Physics, 147(1), doi:10.1063/1.4983139. ISSN 0021-9606

We report an experimental investigation of homochiral cluster formation in seeded molecular beam expansions of (2R,3R)-butanediol. Synchrotron radiation VUV photoionization measurements have been performed using a double imaging electron-ion spectrom... Read More about An imaging photoelectron-photoion coincidence investigation of homochiral 2R,3R-butanediol clusters.

Biomass to porous carbon in one step: directly activated biomass for high performance CO2 storage (2017)
Journal Article
Balahmar, N., Al-Jumialy, A. S., & Mokaya, R. (2017). Biomass to porous carbon in one step: directly activated biomass for high performance CO2 storage. Journal of Materials Chemistry A, 5(24), doi:10.1039/C7TA01722Gk

This report explores the direct conversion of biomass to activated carbons in one step. We demonstrate the successful conversion of a range of biomass sources, namely, sawdust, the flowering plant Paeonia lactiflora and seaweed (Sargassum fusiforme),... Read More about Biomass to porous carbon in one step: directly activated biomass for high performance CO2 storage.

Accelerated protein synthesis via one–pot ligation–deselenization chemistry (2017)
Journal Article
Mitchell, N. J., Sayers, J., Kulkarni, S. S., Clayton, D., Goldys, A. M., Ripoll-Rozada, J., …Payne, R. J. (in press). Accelerated protein synthesis via one–pot ligation–deselenization chemistry. Chem, 2(5), doi:10.1016/j.chempr.2017.04.003

Peptide ligation chemistry has revolutionized protein science by facilitating access to synthetic proteins. Here, we describe the development of additive-free ligation-deselenization chemistry at β-selenoaspartate and γ-selenoglutamate that enables t... Read More about Accelerated protein synthesis via one–pot ligation–deselenization chemistry.

Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies (2017)
Journal Article
Hanson-Heine, M. W. D., Reinhard, M., Auböck, G., Besley, N. A., Clark, I. P., Greetham, G. M., …Chergui, M. (2017). Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies. Journal of the American Chemical Society, 139(21), 7335-7347. https://doi.org/10.1021/jacs.7b02769

Ferrous iron(II) hexacyanide in aqueous solutions is known to undergo photoionization and photoaquation reactions depending on the excitation wavelength. To investigate this wavelength dependence, we implemented ultrafast two-dimensional UV transient... Read More about Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies.

X-ray photoelectron spectroscopy of trihalide ionic liquids: comparison to halide-based analogues, anion basicity and beam damage (2017)
Journal Article
Men, S., Lovelock, K., & Licence, P. (2017). X-ray photoelectron spectroscopy of trihalide ionic liquids: comparison to halide-based analogues, anion basicity and beam damage. Chemical Physics Letters, 679, doi:10.1016/j.cplett.2017.05.010

X-ray photoelectron spectroscopy is used to investigate two 1-octyl-3-methylimidazolium trihalide ionic liquids, with anions including triiodide and iododibromide. The electronic environment of each element present in ionic liquids studied herein is... Read More about X-ray photoelectron spectroscopy of trihalide ionic liquids: comparison to halide-based analogues, anion basicity and beam damage.

Circular dichroism in photoelectron images from aligned nitric oxide molecules (2017)
Journal Article
Sen, A., Pratt, S., & Reid, K. L. (2017). Circular dichroism in photoelectron images from aligned nitric oxide molecules. Journal of Chemical Physics, 147, doi:10.1063/1.4982218

We have used velocity map photoelectron imaging to study circular dichroism of the photoelectron angular distributions (PADs) of nitric oxide following two-color resonance-enhanced two-photon ionization via selected rotational levels of the A ²∑⁺ , v... Read More about Circular dichroism in photoelectron images from aligned nitric oxide molecules.

Continuous niobium phosphate catalysed Skraup reaction for quinoline synthesis from solketal (2017)
Journal Article
Jin, J., Guidi, S., Amara, Z., Selva, M., George, M. W., & Poliakoff, M. (2017). Continuous niobium phosphate catalysed Skraup reaction for quinoline synthesis from solketal. Green Chemistry, 19, doi:10.1039/C6GC03140D

Solketal is derived from the reaction of acetone with glycerol, a by-product product of the biodiesel industry. We report here the continuous reaction of solketal with anilines over a solid acid niobium phosphate (NbP), for the continuous generation... Read More about Continuous niobium phosphate catalysed Skraup reaction for quinoline synthesis from solketal.

Coulomb fission in multiply charged molecular clusters: experiment and theory (2017)
Journal Article
Harris, C., Baptiste, J., Lindgren, E. B., Besley, E., & Stace, A. J. (2017). Coulomb fission in multiply charged molecular clusters: experiment and theory. Journal of Chemical Physics, 146(16), 164302. https://doi.org/10.1063/1.4981918

A series of three multiply charged molecular clusters, (C6H6)nz+ (benzene), (CH3CN)nz+ (acetonitrile), and (C4H8O)nz+ (tetrahydrofuran), where the charge z is either 3 or 4, have been studied for the purpose of identifying patterns of behaviour close... Read More about Coulomb fission in multiply charged molecular clusters: experiment and theory.