An experimental and theoretical study of the photoelectron spectra of cis-dichloroethene: valence shell vertical ionization and vibronic coupling in the low-lying cationic states

Trofimov, A.B.; Powis, I.; Menzies, R.C.; Holland, D.M.P.; Antonsson, E.; Patanen, M.; Nicolas, C.; Miron, C.; Skitnevskaya, A.D.; Gromov, E.V.; K�ppel, H.

doi:10.1063/1.5033425

Thionated perylene diimide–phenothiazine dyad: synthesis, structure, and electrochemical studies (2018)
Journal Article
Pearce, N., Davies, E. S., Lewis, W., & Champness, N. R. (2018). Thionated perylene diimide–phenothiazine dyad: synthesis, structure, and electrochemical studies. ACS Omega, 3(10), 14236-14244. https://doi.org/10.1021/acsomega.8b02457

Perylene diimides (PDIs) are promising candidates for n-type semiconductor materials and, thus, for use in organic electronics. Thionation of the imide moiety provides an eﬃcient strategy to control the donor−acceptor gap of these types of compounds... Read More about Thionated perylene diimide–phenothiazine dyad: synthesis, structure, and electrochemical studies.

PdII-Mediated Oxidative Amination for Access to a 9-Azabicyclo[4.2.1]nonane Compound Library and Anatoxin-a (2018)
Journal Article
Dawood, R. S., Chidipudi, S. R., O'Connor, D. C., Lewis, W., Hamza, D., Pearce, C. A., …Stockman, R. A. (2018). PdII-Mediated Oxidative Amination for Access to a 9-Azabicyclo[4.2.1]nonane Compound Library and Anatoxin-a. European Journal of Organic Chemistry, 2018(40), 5558-5561. https://doi.org/10.1002/ejoc.201801209

© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Intramolecular oxidative amination of readily accessible aminocyclooct-4-enes provides rapid and regioselective access to the 9-azabicyclo[4.2.1]nonane framework characteristic of the natural produc... Read More about PdII-Mediated Oxidative Amination for Access to a 9-Azabicyclo[4.2.1]nonane Compound Library and Anatoxin-a.

How Fast Can Thiols Bind to the Gold Nanoparticle Surface? (2018)
Journal Article
Bard, A., Rondon, R., Marquez, D. T., Lanterna, A. E., & Scaiano, J. C. (2018). How Fast Can Thiols Bind to the Gold Nanoparticle Surface?. Photochemistry and Photobiology, 94(6), 1109-1115. https://doi.org/10.1111/php.13010

Kinetics of gold nanoparticle surface modification with thiols can take more than one hour for completion. 7‐mercapto‐4‐methylcoumarin can be used to follow the process by fluorescence spectroscopy and serves as a convenient molecular probe to determ... Read More about How Fast Can Thiols Bind to the Gold Nanoparticle Surface?.

The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride (2018)
Journal Article
Alkhamisi, M., Korolkov, V. V., Nizovtsev, A. S., Kerfoot, J., Taniguchi, T., Watanabe, K., …Beton, P. H. (2018). The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride. Chemical Communications, 54(85), 12021-12024. https://doi.org/10.1039/C8CC06304D

Free-base phthalocyanine forms distinct interfacial phases and thin films on hexagonal boron nitride including a monolayer arrangement as determined using high resolution atomic force microscopy. The phases reveal significant differences in photolumi... Read More about The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride.

Ion - reagent interactions contributing to ionic liquid solvent effects on a condensation reaction (2018)
Journal Article
Keaveney, S. T., Harper, J. B., & Croft, A. K. (2018). Ion - reagent interactions contributing to ionic liquid solvent effects on a condensation reaction. ChemPhysChem, 19(23), 3279-3287. https://doi.org/10.1002/cphc.201800695

Molecular dynamics simulations of solutions of hexan-1-amine or 4-methoxybenzaldehyde in acetonitrile, an ionic liquid/ acetonitrile mixture (XIL = 0.2), and a number of different (neat) ionic liquids were performed, to further understand the solvent... Read More about Ion - reagent interactions contributing to ionic liquid solvent effects on a condensation reaction.

Synthesis of hydroxylated group IV metal oxides inside hollow graphitised carbon nanofibers: nano-sponges and nanoreactors for enhanced decontamination of organophosphates (2018)
Journal Article
Astle, M. A., Rance, G. A., Fay, M. W., Notman, S., Sambrook, M. R., & Khlobystov, A. N. (2018). Synthesis of hydroxylated group IV metal oxides inside hollow graphitised carbon nanofibers: nano-sponges and nanoreactors for enhanced decontamination of organophosphates. Journal of Materials Chemistry A, 6(41), 20444-20453. https://doi.org/10.1039/c8ta08100j

The confinement and enhanced catalytic properties of hydroxylated group IV metal oxide nanostructures inside hollow graphitised carbon nanofibers (GNF) has been demonstrated. GNF – a structural analogue of carbon nanotubes – were effectively filled w... Read More about Synthesis of hydroxylated group IV metal oxides inside hollow graphitised carbon nanofibers: nano-sponges and nanoreactors for enhanced decontamination of organophosphates.

Remarkable effect of the dithiafulvene structures on their capacity as reducing agents: Influence of conjugated thiocarbonyl group (2018)
Journal Article
Lanterna, A. E., Torresan, M. F., Iglesias, R. A., Coronado, E. A., & Granados, A. M. (2019). Remarkable effect of the dithiafulvene structures on their capacity as reducing agents: Influence of conjugated thiocarbonyl group. Applied Surface Science, 465, 1061-1065. https://doi.org/10.1016/j.apsusc.2018.09.243

The use of dithiafulvene (DTF) derivative compounds having strong electron donating properties as reducing agents to obtain noble metal nanoparticles (PdNP, AgNP, AuNP) is demonstrated. The resulting oxidized DTF product was characterized by spectroe... Read More about Remarkable effect of the dithiafulvene structures on their capacity as reducing agents: Influence of conjugated thiocarbonyl group.

Rapid and accurate analysis of stem cell-derived extracellular vesicles with super resolution microscopy and live imaging (2018)
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Nizamudeen, Z., Markus, R., Lodge, R., Parmenter, C., Platt, M., Chakrabarti, L., & Sottile, V. (2018). Rapid and accurate analysis of stem cell-derived extracellular vesicles with super resolution microscopy and live imaging. Biochimica et Biophysica Acta (BBA) - Molecular Cell Research, 1865(12), 1891-1900. https://doi.org/10.1016/j.bbamcr.2018.09.008

Extracellular vesicles (EVs) have prevalent roles in cancer biology and regenerative medicine. Conventional techniques for characterising EVs including electron microscopy (EM), nanoparticle tracking analysis (NTA) and tuneable resistive pulse sensin... Read More about Rapid and accurate analysis of stem cell-derived extracellular vesicles with super resolution microscopy and live imaging.

Recent trends in electrochemical biosensors of superoxide dismutases (2018)
Journal Article
Balamurugan, M., Santharaman, P., Madasamy, T., Rajesh, S., Sethy, N. K., Bhargava, K., …Karunakaran, C. (2018). Recent trends in electrochemical biosensors of superoxide dismutases. Biosensors and Bioelectronics, 116, 89-99. https://doi.org/10.1016/j.bios.2018.05.040

Superoxide dismutases (SODs), a family of ubiquitous enzymes, provide essential protection to biological systems against uncontrolled reactions with oxygen- and nitrogen- based radical species. We review first the role of SODs in oxidative stress and... Read More about Recent trends in electrochemical biosensors of superoxide dismutases.

Multivalent Crown Ether Receptors Enable Allosteric Regulation of Anion Exchange in an Fe4L6 Tetrahedron (2018)
Journal Article
von Krbek, L. K. S., Roberts, D. A., Pilgrim, B. S., Schalley, C. A., & Nitschke, J. R. (2018). Multivalent Crown Ether Receptors Enable Allosteric Regulation of Anion Exchange in an Fe4L6 Tetrahedron. Angewandte Chemie International Edition, 57(43), 14121-14124. https://doi.org/10.1002/anie.201808534

We report a strategy for regulating the rate of internally bound anion exchange within an Fe4L6 metal–organic tetrahedron through external coordination of tripodal tris(alkylammonium) cations. The cage features three flexible 18‐crown‐6 receptors at... Read More about Multivalent Crown Ether Receptors Enable Allosteric Regulation of Anion Exchange in an Fe4L6 Tetrahedron.

Selective reduction and homologation of carbon monoxide by organometallic iron complexes (2018)
Journal Article
Sharpe, H. R., Geer, A. M., Taylor, L. J., Gridley, B. M., Blundell, T. J., Blake, A. J., …Kays, D. L. (2018). Selective reduction and homologation of carbon monoxide by organometallic iron complexes. Nature Communications, 9, Article 3757. https://doi.org/10.1038/s41467-018-06242-w

Carbon monoxide is a key C1 feedstock for the industrial production of hydrocarbons, where it is used to make millions of tonnes of chemicals, fuels, and solvents per annum. Many transition metal complexes can coordinate CO2 but the formation of new... Read More about Selective reduction and homologation of carbon monoxide by organometallic iron complexes.

Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide (2018)
Journal Article
Forbes, R., De Fanis, A., Bomme, C., Rolles, D., Pratt, S. T., Powis, I., …Holland, D. M. (2018). Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide. Journal of Chemical Physics, https://doi.org/10.1063/1.5045640

Auger electron spectra following excitation or ionization of the I 3d level in CH3I have been recorded with horizontally or vertically plane polarized synchrotron radiation. These spectra have enabled the Auger electron angular distributions, as char... Read More about Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide.

Identifying complex Fermi resonances in p-difluorobenzene using zero-electron-kinetic-energy (ZEKE) spectroscopy (2018)
Journal Article
Kemp, D. J., Gardner, A. M., Tuttle, W. D., Midgley, J., Reid, K. L., & Wright, T. G. (2018). Identifying complex Fermi resonances in p-difluorobenzene using zero-electron-kinetic-energy (ZEKE) spectroscopy. Journal of Chemical Physics, 149(9), 094301. https://doi.org/10.1063/1.5045544

The vibrations of the ground state cation (X ̃2B2g) of para-difluorobenzene (pDFB) have been investigated using zero-electron-kinetic-energy (ZEKE) spectroscopy. A comprehensive set of ZEKE spectra were recorded via different vibrational levels of th... Read More about Identifying complex Fermi resonances in p-difluorobenzene using zero-electron-kinetic-energy (ZEKE) spectroscopy.

Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes (2018)
Journal Article
Tuttle, W., Harris, J., Zheng, Y., Breckenridge, W., & Wright, T. (2018). Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes. Journal of Physical Chemistry A, https://doi.org/10.1021/acs.jpca.8b07139

We provide a consistent set of interaction energy curves for the Group 2 (IIA) and Group 12 (IIB) metal cation/rare gas complexes, M+-RG, where M+= Be+–Ra+ and Zn+–Hg+; and RG = He–Rn. We report spectroscopic constants derived from these, compare the... Read More about Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes.

Pore-filling contamination in metal–organic frameworks (2018)
Journal Article
Glover, J., & Besley, E. (2018). Pore-filling contamination in metal–organic frameworks. Physical Chemistry Chemical Physics, 20(36), 23616-23624. https://doi.org/10.1039/c8cp04769c

Tuneable pore sizes, ordered crystal structures, and large surface areas are some of the main attractive features of metal–organic frameworks (MOFs). To fully understand the structure–property relationships of these materials, accurate characterisati... Read More about Pore-filling contamination in metal–organic frameworks.

The EDIBLES survey III. C2-DIBs and their proﬁles (2018)
Journal Article
Elyajouri, M., Lallement, R., Cox, N., Cami, J., Cordiner, M., Smoker, J., Fahrang, A., Sarre, P., & Linnartz, H. (2018). The EDIBLES survey III. C2-DIBs and their proﬁles. Astronomy and Astrophysics, 616, Article A143. https://doi.org/10.1051/0004-6361/201833105

Context. An unambiguous identification of the carriers of the diffuse interstellar bands (DIBs) would provide important clues to the life cycle of interstellar matter. The so-called C2-DIBs are a class of very weak bands that fall in the blue part of... Read More about The EDIBLES survey III. C2-DIBs and their proﬁles.

In Silico Screening for Solid Dispersions: The Trouble with Solubility Parameters and χFH (2018)
Journal Article
Turpin, E. R., Taresco, V., Al-Hachami, W. A., Booth, J., Treacher, K., Tomasi, S., …Garnett, M. C. (2018). In Silico Screening for Solid Dispersions: The Trouble with Solubility Parameters and χFH. Molecular Pharmaceutics, 15(10), 4654-4667. https://doi.org/10.1021/acs.molpharmaceut.8b00637

© Copyright 2018 American Chemical Society. The problem of predicting small molecule-polymer compatibility is relevant to many areas of chemistry and pharmaceutical science but particularly drug delivery. Computational methods based on Hildebrand and... Read More about In Silico Screening for Solid Dispersions: The Trouble with Solubility Parameters and χFH.

Comparison of atomic scale dynamics for the middle and late transition metal nanocatalysts (2018)
Journal Article
Cao, K., Zoberbier, T., Biskupek, J., Botos, A., McSweeney, R. L., Kurtoglu, A., …Khlobystov, A. N. (2018). Comparison of atomic scale dynamics for the middle and late transition metal nanocatalysts. Nature Communications, 9, 1-10. https://doi.org/10.1038/s41467-018-05831-z

Catalysis of chemical reactions by nanosized clusters of transition metals holds the key to the provision of sustainable energy and materials. However, the atomistic behaviour of nanocatalysts still remains largely unknown due to uncertainties associ... Read More about Comparison of atomic scale dynamics for the middle and late transition metal nanocatalysts.

Vibrationally-resolved photoelectron spectroscopy and photoelectron circular dichroism of bicyclic monoterpene enantiomers (2018)
Journal Article
Ganjitabar, H., Hadidi, R., Garcia, G. A., Nahon, L., & Powis, I. (2018). Vibrationally-resolved photoelectron spectroscopy and photoelectron circular dichroism of bicyclic monoterpene enantiomers. Journal of Molecular Spectroscopy, 353, 11-19. https://doi.org/10.1016/j.jms.2018.08.007

The photoionization of four chiral bicyclic monoterpene isomers, α-pinene, β-pinene, 3-carene and sabinene — all commonly found constituents in essential natural oils — has been studied using synchrotron radiation and compared to recent findings for... Read More about Vibrationally-resolved photoelectron spectroscopy and photoelectron circular dichroism of bicyclic monoterpene enantiomers.

An experimental and theoretical study of the photoelectron spectra of cis-dichloroethene: valence shell vertical ionization and vibronic coupling in the low-lying cationic states (2018)
Journal Article
Trofimov, A., Powis, I., Menzies, R., Holland, D., Antonsson, E., Patanen, M., …Köppel, H. (2018). An experimental and theoretical study of the photoelectron spectra of cis-dichloroethene: valence shell vertical ionization and vibronic coupling in the low-lying cationic states. Journal of Chemical Physics, 149(7), Article 074306. https://doi.org/10.1063/1.5033425

The valence shell photoelectron spectrum of cis-dichloroethene has been studied both experimentally and theoretically. Photoelectron spectra have been recorded with horizontally and vertically plane polarized synchrotron radiation, thereby allowing t... Read More about An experimental and theoretical study of the photoelectron spectra of cis-dichloroethene: valence shell vertical ionization and vibronic coupling in the low-lying cationic states.

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