Outputs (1634)

Undirected, Pd-catalysed deuteration of indoles with programmable regioselectivity (2022)
Preprint / Working Paper
Fitzgerald, L., McNulty, R., Greener, A., & O'Duill, M. Undirected, Pd-catalysed deuteration of indoles with programmable regioselectivity

Methods for selective deuterium-incorporation into drug-like molecules have become extremely valuable due to the commercial and biological importance of deuterated compounds. Selective C2-deuteration of indoles currently requires the installation of... Read More about Undirected, Pd-catalysed deuteration of indoles with programmable regioselectivity.

Halometallate ionic liquids: thermal properties, decomposition pathways, and life cycle considerations (2022)
Journal Article
Clarke, C. J., Baaqel, H., Matthews, R. P., Chen, Y., Lovelock, K. R., Hallett, J. P., & Licence, P. (2022). Halometallate ionic liquids: thermal properties, decomposition pathways, and life cycle considerations. Green Chemistry, 24(15), 5800-5812. https://doi.org/10.1039/d2gc01983c

Halometallate ionic liquids provide new opportunities for industrial catalytic processes because of their unique blend of physical and chemical properties. Tunability underpins the success of ionic liquids because small structural changes can have dr... Read More about Halometallate ionic liquids: thermal properties, decomposition pathways, and life cycle considerations.

Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks (2022)
Journal Article
Cooley, I., Efford, L., & Besley, E. (2022). Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks. Journal of Physical Chemistry C, 126(28), 11475-11486. https://doi.org/10.1021/acs.jpcc.2c02237

This study shows that a range of separation applications for the MFM family of metal-organic frameworks (MOFs) can be expanded to include effective separations of Xe/Kr binary gas mixtures. The MFM family of copper paddlewheel-based, isoreticular MOF... Read More about Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks.

Decoration of glass wool with zinc (II) phthalocyanine for the photocatalytic transformation of methyl orange (2022)
Journal Article
Sindelo, A., Britton, J., Lanterna, A. E., Scaiano, J. C., & Nyokong, T. (2022). Decoration of glass wool with zinc (II) phthalocyanine for the photocatalytic transformation of methyl orange. Journal of Photochemistry and Photobiology A: Chemistry, 432, Article 114127. https://doi.org/10.1016/j.jphotochem.2022.114127

Zinc phthalocyanines containing one (mono carboxy phenoxy, ZnMCPPc), four (tetra carboxy phenoxy, ZnTCPPc), and eight (tetra isophthalic acid, ZnTIPAPc) carboxyl groups were covalently conjugated to amine-functionalized glass wool (GW). The GW-Pcs we... Read More about Decoration of glass wool with zinc (II) phthalocyanine for the photocatalytic transformation of methyl orange.

Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task (2022)
Journal Article
Kok, Y. E., Woodward, S., Özcan, E., & Torres Torres, M. (2022). Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task. Molecular Informatics, 41(12), Article 2200068. https://doi.org/10.1002/minf.202200068

Chirality, the ability of some molecules to exist as two non-superimposable mirror images, profoundly influences both chemistry and biology. Advances in deep learning enable the automatic recognition of chemical structure diagrams, however, studies o... Read More about Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task.

Structure–Property Relationships in Amorphous Thieno[3,2-b]thiophene–Diketopyrrolopyrrole–Thiophene-Containing Polymers (2022)
Journal Article
Jiang, L., Hirst, J. D., & Do, H. (2022). Structure–Property Relationships in Amorphous Thieno[3,2-b]thiophene–Diketopyrrolopyrrole–Thiophene-Containing Polymers. Journal of Physical Chemistry C, 126(26), 10842-10854. https://doi.org/10.1021/acs.jpcc.2c01650

(Figure Presented) We present calculations of electronic structure properties of disordered conducting polymers containing thieno[3,2b]thiophene, diketopyrrolopyrrole, and thiophene. Atomistic force field parameters for the polymer were optimized to... Read More about Structure–Property Relationships in Amorphous Thieno[3,2-b]thiophene–Diketopyrrolopyrrole–Thiophene-Containing Polymers.

Hard Ferromagnetism Down to the Thinnest Limit of Iron-Intercalated Tantalum Disulfide (2022)
Journal Article
Husremović, S., Groschner, C. K., Inzani, K., Craig, I. M., Bustillo, K. C., Ercius, P., Kazmierczak, N. P., Syndikus, J., Van Winkle, M., Aloni, S., Taniguchi, T., Watanabe, K., Griffin, S. M., & Bediako, D. K. (2022). Hard Ferromagnetism Down to the Thinnest Limit of Iron-Intercalated Tantalum Disulfide. Journal of the American Chemical Society, 144(27), 12167-12176. https://doi.org/10.1021/jacs.2c02885

Two-dimensional (2D) magnetic crystals hold promise for miniaturized and ultralow power electronic devices that exploit spin manipulation. In these materials, large, controllable magnetocrystalline anisotropy (MCA) is a prerequisite for the stabiliza... Read More about Hard Ferromagnetism Down to the Thinnest Limit of Iron-Intercalated Tantalum Disulfide.

Spectroscopy of N-methylpyrrole-RG (RG = Ar, Kr) complexes: First excited neutral and ground cationic states (2022)
Journal Article
Davies, A. R., Haynes, J. T., & Wright, T. G. (2022). Spectroscopy of N-methylpyrrole-RG (RG = Ar, Kr) complexes: First excited neutral and ground cationic states. Chemical Physics Letters, 803, Article 139800. https://doi.org/10.1016/j.cplett.2022.139800

N-methylpyrrole-RG (RG = Ar, Kr) complexes are investigated using resonance-enhanced multiphoton ionization (REMPI) and zero-electron-kinetic-energy (ZEKE) spectroscopy. The RG atom makes the electronic transition to the S1 state allowed, and the REM... Read More about Spectroscopy of N-methylpyrrole-RG (RG = Ar, Kr) complexes: First excited neutral and ground cationic states.

Submolecular Resolution Imaging of P3HT:PCBM Nanostructured Films by Atomic Force Microscopy: Implications for Organic Solar Cells (2022)
Journal Article
Liirò-Peluso, L., Wrigley, J., Amabilino, D. B., & Beton, P. H. (2022). Submolecular Resolution Imaging of P3HT:PCBM Nanostructured Films by Atomic Force Microscopy: Implications for Organic Solar Cells. ACS Applied Nano Materials, 5(10), 13794-13804. https://doi.org/10.1021/acsanm.2c01399

The efficiency of organic bulk-heterojunction (BHJ) solar cells depends greatly on both the bulk and surface structure of the nanostructured bicontinuous interpenetrating network of materials, known as the active layer. The morphology of the top laye... Read More about Submolecular Resolution Imaging of P3HT:PCBM Nanostructured Films by Atomic Force Microscopy: Implications for Organic Solar Cells.

Photochemistry of transition metal carbonyls (2022)
Journal Article
Turner, J. J., George, M. W., Poliakoff, M., & Perutz, R. N. (2022). Photochemistry of transition metal carbonyls. Chemical Society Reviews, https://doi.org/10.1039/d1cs00826a

The purpose of this Tutorial Review is to outline the fundamental photochemistry of metal carbonyls, and to show how the advances in technology have increased our understanding of the detailed mechanisms, particularly how relatively simple experiment... Read More about Photochemistry of transition metal carbonyls.