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Instruments / Technical Area	Publication Details	Published	Actions
I19-Small Molecule Single Crystal Diffraction	The influence of molecular geometry on the efficiency of thermally activated delayed fluorescence Roberto S. Nobuyasu , Jonathan S. Ward , Jamie Gibson , Beth A. Laidlaw , Zhongjie Ren , Przemyslaw Data , Andrei S. Batsanov , Thomas J. Penfold , Martin R. Bryce , Fernando B. Dias Journal Of Materials Chemistry C 7, 6672-6684 DOI: 10.1039/C9TC00720B Diamond Proposal Number(s): [11145] Open Access Show Abstract ▼ Abstract: In this work we successfully developed a strategy for positively influencing the conformation of thermally activated delayed fluorescence (TADF) molecules containing phenothiazine as the electron donor (D) unit, and dibenzothiophene-S,S-dioxide as the acceptor (A), linked in D–A and D–A–D structures. In this strategy the effect of restricted molecular geometry is explored to maximize TADF emission. The presence of bulky substituents in different positions on the donor unit forces the molecules to adopt an axial conformer where the singlet charge transfer state is shifted to higher energy, resulting in the oscillator strength and luminescence efficiency decreasing. With bulky substituents on the acceptor unit, the molecules adopt an equatorial geometry, where the donor and acceptor units are locked in relative near-orthogonal geometry. In this case the individual signatures of the donor and acceptor units are evident in the absorption spectra, demonstrating that the substituent in the acceptor uncouples the electronic linkage between the donor and acceptor more effectively than with donor substitution. In contrast with the axial conformers that show very weak TADF, even with a small singlet triplet gap, molecules with equatorial geometry show stronger oscillator strength and luminescence efficiency and are excellent TADF emitters. Acceptor-substituted molecules 6 and 7 in particular show extremely high TADF efficiency in solution and solid film, even with a singlet–triplet energy gap around 0.2 eV. This extensive study provides important criteria for the design of novel TADF and room temperature phosphorescence (RTP) emitters with optimized geometry.	May 2019
I19-Small Molecule Single Crystal Diffraction	Structural Diversity and Argentophilic Interactions in 1-D Silver-based Coordination Polymers Glenn Lamming , James Kolokotroni , Thomas Harrison , Thomas J. Penfold , William Clegg , Paul G. Waddell , Michael R. Probert , Andrew Houlton Crystal Growth & Design DOI: 10.1021/acs.cgd.7b00752 Show Abstract ▼ Abstract: A series of new 1D coordination polymer materials, based on Ag(I)-N bond formation, has been synthesized and structurally characterized by single crystal X-ray diffraction. Reactions between the poly-monodentate ligands based on (1E,1’E’)-N,N’-(-bis(1-pyridin-3-yl)methanimine and Ag(I) salts give products which feature simple coordination chains or metallacyclic- and tape-based structures. For the simple chains these are as either isolated units, or assembled in dimeric and tetrameric arrangements through inter-metallic, argentophilic interactions. However, crystal packing effects and solvent inclusion are found to readily disrupt this type of bonding. DFT calculations provide an assessment of the bond order and the influence of anion binding on these interactions.	Jul 2017

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