Papers by Flora Thorp-greenwood
Polyhedron, 2014
ABSTRACT Synthetic, spectroscopic and theoretical methods are used to probe the photophysics of f... more ABSTRACT Synthetic, spectroscopic and theoretical methods are used to probe the photophysics of five rhenium polypyridyl tricarbonyl complexes, which exhibit strong phosphorescence behaviour. Particular focus is placed on the effect of polypyridyl ligand structure on absorption and emission properties, for instance by extending conjugation or by addition of electron donating groups. Experimental methods are performed in a consistent and controlled manner, thereby giving data that is ideally suited for comparison with theory. Modifications in ligand structure give rise to large changes in absorption energies, but rather smaller differences in emission. Density functional theory (DFT) and its time-dependent formulation (TD-DFT) perform rather better in predicting emission than absorption. The effect of environment on photo-physical properties was probed theoretically by protonating nitrogen(s) of dipyrido[3,2-a:2',3'-c]phenazine (dppz). This has a large effect on calculated spectra and leads to more complex patterns of absorption and emission that require spin-orbit coupling to be included in DEL calculations for full explanation.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Organometallics, May 26, 2016
This is a repository copy of Tris(rhenium fac-tricarbonyl) Polypyridine Functionalized Cyclotrigu... more This is a repository copy of Tris(rhenium fac-tricarbonyl) Polypyridine Functionalized Cyclotriguaiacylene Ligands with Rich and Varied Emission.
Nature Chemistry, May 4, 2015
This is a repository copy of An infinite chainmail of M6L6 metallacycles featuring multiple Borro... more This is a repository copy of An infinite chainmail of M6L6 metallacycles featuring multiple Borromean links.
Chemical Science, 2018
The chiral self-sorting process during the self-assembly of homochiral Pd 6 L 8 capsules from cyc... more The chiral self-sorting process during the self-assembly of homochiral Pd 6 L 8 capsules from cyclotriveratrylene (CTV)-based chiral tritopic ligands (L) and PdPy * 4 ðOTfÞ 2 (Py*: 3-chloropyridine) was investigated by an NMR-based approach (QASAP: quantitative analysis of the self-assembly process). From the beginning to the formation of the Pd 6 L 8 Py * 2 immature capsules (ICs), enantiomeric ligands are distributed in the intermediates in a non-self-sorting manner, which leads to the isomers of heterochiral ICs over 99% yield. The mismatch of the chirality in the heterochiral ICs prevents intramolecular ligand exchanges in ICs to form the heterochiral capsules. The correction of the chirality in the heterochiral ICs (chiral self-sorting) takes place very slowly to finally lead to the homochiral capsules. The reason why the chiral self-sorting took place in the late stage of the self-assembly (after the formation of the heterochiral ICs) would be due to the relatively high flexibility of the CTV-based ligand.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Spectroscopic data and diffraction data for study of new cryptophanes with imploded structures.
![Research paper thumbnail of Data to support study of synthesis of pseudorotaxanes from pillar[5]arene and cyclotriguaiacyclene-type axles](https://attachments.academia-assets.com/98197965/thumbnails/1.jpg)
L1 = (±)-Tris-(N-ethyl-isonicotinoyl)cyclotriguaiacylene.3PF6 = ETHYL L2 = (±)-Tris-(N-propyl-iso... more L1 = (±)-Tris-(N-ethyl-isonicotinoyl)cyclotriguaiacylene.3PF6 = ETHYL L2 = (±)-Tris-(N-propyl-isonicotinoyl)cyclotriguaiacylene.3PF6 = PROPYL L3 = (±)-Tris-(N-butyl-isonicotinoyl)cyclotriguaiacylene.3PF6 = BUTYL L4 =(±)-Tris-(N-octyl-isonicotinoyl)cyclotriguaiacylene.3PF6 = OCTYL DMP = dimethoxy-pillar[5]arene NMR.zip Images (*.TIFF) and MestReNova (*.mnova) for Nuclear Magnetic Resonance Data File.* Content NAME Proton Shifts 1 H NMR spectra for NAME.3PF6 (lower) and {(DMP)3•NAME} (upper) NAME NOESY Processing 1 H NOESY spectra for {(DMP)3•NAME} NAME PF6 COSY 1 H COSY spectra for {(DMP)3•NAME} NAME Carbon 13C NMR for NAME Crystal.zip X-Ray crystal structure data and refinement files, all readable as text files. Crystallographic Information Files (prefix.CIF) Final refinement files (prefix.RES) Datafiles: Observed and calculated structure factors (prefix.FCF) Original hkl data before use of SQUEEZE procedure (complex#_presqueeze.hkl) Compound Filename prefix (PROPYL•2(CH3CN)•2(H2O) propylnicoCTG ETHYL ethylnicoCTG Analysis.zip Electrospray ionisation mass spectrometry, Infrared spectroscopy and CHN elemental analysis File name Content NAME HiRes .png Mass spectrum NAME NAME PR.pdf Mass spectrum for {(DMP)3•NAME} IRs.doc Infrared spectra for L1-L4 (ETHYL-OCTYL) NAME PF6 CHN.pdf Elemental Analysis results for L1-L4 (ETHYL-OCTYL) PR2.pdb Protein Data base file for modelling of {(DMP)3•(PROPYL)}.
Uploads
Papers by Flora Thorp-greenwood