Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes

Article Abstract:

The syntheses of bright deep blue emitting mixed ligand Ir(III) complexes comprising two cyclometalating, one phosphine and one cyano, ligands are reported. A firm connection between the nature of the excited states and the physicochemical behavior of the complexes with the different ligand systems is elucidated by correlating the observed crystal structures, spectroscopic properties and electrochemical properties with the theoretical results obtained by the density functional theory (DFT) methods.

Usage, Density functionals, Density functional theory, Ligands, Ligands (Chemistry)

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Dissociative chemisorption and energy transfer for methane on Ir(111)

Article Abstract:

A 3-parameter local hot spot model of gas-surface reactivity is employed to analyze and predict dissociative sticking coefficients for CH4 incident on Ir(111) under varied nonequilibrium and equilibrium conditions. The CH4 dissociative sticking coefficient predicted for Ir(111) surfaces at thermal equilibrium, based on the molecular beam experiments, is roughly four orders of magnitude higher and suggests that substaintial improvements in catalyst turnover rates may be possible.

Methane, Energy transformation

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Effusive molecular beam study of [C.sub.2][H.sub.6] dissociation on Pt(111)

Article Abstract:

Effusive molecular beam study of [C.sub.2][H.sub.6] dissociation on Pt(111) is described. A microcanonical unimolecular rate theory (MURT) model of the reactive system is used to extract transition state properties and it is seen that vibrational mode-specific behavior and/or molecular rotations play a stronger roles in the dissociative adsorption of [C.sub.2][H.sub.6] than for C[H.sub.4].

Platinum, Molecular beams, Atomic properties

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