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Browsing by Author "Kennedy, Alan R."
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Detection of nitroaromatic vapours with diketopyrrolopyrrole thin films exploring the role of structural order and morphology on thin film properties and fluorescence quenching efficiency
Warzecha, Monika; Calvo-Castro, Jesus; Kennedy, Alan R.; Macpherson, Alisdair N.; Shankland, Kenneth; Shankland, Norman; McLean, Andrew J.; McHugh, Callum J. (2015-01-21)Sensitive optical detection of nitroaromatic vapours with diketopyrrolopyrrole thin films is reported for the first time and the impact of thin film crystal structure and morphology on fluorescence quenching behaviour demonstrated -
Effects of fluorine substitution on the intermolecular interactions, energetics and packing behaviour of N-benzyl substituted diketopyrrolopyrroles
Calvo-Castro, Jesus; Morris, Graeme; Kennedy, Alan R.; McHugh, Callum J. (2016-04-06)Rationalizing the effects of molecular substitution in π-conjugated organic materials arising from well-defined intermolecular interactions, which can influence the formation of predefined packing motifs and control the ... -
Fluorine Directed Two-Dimensional Cruciform π−π Stacking in Diketopyrrolopyrroles
Calvo-Castro, Jesus; McHugh, Callum J.; Morris, Graeme; Kennedy, Alan R. (2016-07-18)Enhanced bulk dimensionality in organic materials employed in optoelectronic devices is desirable and can overcome fabrication issues related to structural defects and grain boundaries. Herein, we report a novel fluorinated ... -
Impact of systematic structural variation on the energetics of π−π stacking interactions and associated computed charge transfer integrals of crystalline diketopyrrolopyrroles
Calvo-Castro, Jesus; Warzecha, Monika; Kennedy, Alan R.; McHugh, Callum J.; McLean, Andrew J. (2014-07-28)Control over solid state structure is critical for effective performance in optoelectronic devices bearing π-conjugated charge mediating organic materials. A series of five structurally related N-benzyl-substituted ... -
Intermolecular interactions and energetics in the crystalline π–π stacks and associated model dimer systems of asymmetric halogenated diketopyrrolopyrroles
Calvo-Castro, Jesus; Warzecha, Monika; Oswald, I.D.H.; Kennedy, Alan R.; Morris, Graeme; McLean, Andrew J.; McHugh, Callum J. (2016-03-02)Four novel structurally analogous asymmetric, halogenated N-benzyl substituted diketopyrrolopyrroles (DPP) have been synthesized, and their crystal structures obtained. All four crystal structures exhibit π–π stacks with ... -
Role of H‑Optimization in the Computed Intermolecular Interactions and Charge-Transfer Integrals in Diketopyrrolopyrroles
Calvo-Castro, Jesus; Kennedy, Alan R.; McHugh, Callum J. (2019-04-11)Small organic conjugated systems displaying one-dimensional stacking motifs in the solid state that facilitate charge propagation are highly desirable. Noncovalent interactions, although weak, can synergistically provide ... -
Serendipitous Enhancement of the Dimensionality in Diketopyrrolopyrroles through O-Substitution
Warzecha, Monika; Kennedy, Alan R.; McHugh, Callum J.; Calvo-Castro, Jesus (2023-02-01)We report for the first time the crystal structure of an O-substituted diketopyrrolopyrrole and further evaluate computationally the ability of this higher-dimensionality system to act as a charge transfer mediator in ... -
Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles
Calvo-Castro, Jesus; McHugh, Callum J.; Kennedy, Alan R.; Morris, Graeme; Maczka, Sebastian; Thomson, Connor (2016-11-22)The influence of systematic variation of aryl and N-substitution on predicted charge transport behaviour in a series of crystalline diketopyrrolopyrroles is evaluated. A correct combination of substituents is revealed to ... -
Understanding the contribution of individual amino acid residues in the binding of psychoactive substances to monoamine transporters
Senior, Tamara; Botha, Michelle; Kennedy, Alan R.; Calvo-Castro, Jesus (2020-07-21)The development of point-of-care detection methodologies for biologically relevant analytes that can facilitate rapid and appropriate treatment is at the forefront of current research efforts and interests. Among the various ...