Heavy Atoms as Molecular Probes in Studying the Solvent Dependence of the Dynamics of Triplet Exciplexes
نویسندگان
چکیده
Electron transfer reactions between thiopyronine triplet (acceptor 3A+) and the electron donors (D), aniline, p-Br-aniline and p-I-aniline, are investigated by flash spectroscopy in solvents of different viscosity and polarity. Due to the heavy-atom effect the radical yield becomes very ~ensitive to the solvent influence, which can be explained by the dynamic properties of a triplet exciplex (3(AD+)) formed as a primary product in the reaction between acceptor triplet and donor. Whereas on variation of solvent viscosity the solvent cage effect on the dissociation of 3(AD+) is observed, a change in solvent polarity is suggested to affect the radiationless deactivation of 3(AD+) to the ground state of the components.
منابع مشابه
Heavy Atom Substituents as Molecular Probes for Solvent Effects on the Dynamics of Short-lived Triplet Exciplexes
The influence of heavy atom substituents (Br, I) in the electron donor aniline on the electron transfer reaction with thiopyronine triplet is investigated by flash spectroscopy in solvents of different viscosity and polarity. Triplet quenching constants and radical yields are determined. The results are analysed in terms of decay constants of an intermediate triplet exciplex where the heavy ato...
متن کاملMolecular Dynamics Simulation of Al Energetic Nano Cluster Impact (ECI) onto the Surface
On the atomic scale, Molecular Dynamic (MD) Simulation of Nano Al cluster impact on Al (100) substrate surface has been carried out for energies of 1-20 eV/atom to understand quantitatively the interaction mechanisms between the cluster atoms and the substrate atoms. The many body Embedded Atom Method (EAM) was used in this simulation. We investigated the maximum substrate temperature Tmax and...
متن کاملSize Dependence of the Elastic Properties of Pd Nanowire: Molecular Dynamics Simulation
The mechanical properties including elastic stiffness constants as well as bulk modulus of Palladium (Pd) nanowire were calculated in the constant temperature and pressure (NPT), ensemble by molecular dynamics (MD) simulation technique. The quantum Sutton-Chen (Q-SC) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. The temperature and pr...
متن کاملMagnetokinetic Investigations of Spin - Forbidden Electron Back Transfer in Exciplexes and Radical Pairs
In this paper we report on spin-orbit coupling induced mag netokinetic effects on the free radical yield of triplet elec tron transfer reactions. From the magnetic field dependence ob served in a variety of mixed solvents the solvent dependent dy namics of short-lived triplet exciplexes is quantitatively de duced.
متن کاملMolecular Docking Based on Virtual Screening, Molecular Dynamics and Atoms in Molecules Studies to Identify the Potential Human Epidermal Receptor 2 Intracellular Domain Inhibitors
Human epidermal growth factor receptor 2 (HER2) is a member of the epidermal growth factor receptor family having tyrosine kinase activity. Overexpression of HER2 usually causes malignant transformation of cells and is responsible for the breast cancer. In this work, the virtual screening, molecular docking, quantum mechanics and molecular dynamics methods were employed to study protein–ligand ...
متن کامل