Theory and Calculation of the Phosphorescence Phenomenon

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1021/acs.chemrev.7b00060

Ключевые слова: Benzene refining, Charge transfer, Chemical analysis, Computation theory, Law enforcement, Light emission, Light emitting diodes, Metal complexes, Molecular oxygen, Naphthalene, Organic light emitting diodes (OLED), Perturbation techniques, Photoelectrochemical cells, Photovoltaic cells, Rate constants, Transition metal compounds, Transition metals, Computational aspects, Donor-acceptor interaction, Magnetic field dependences, Molecular triplet state, Organic light emitting diodes(OLEDs), Photofunctional materials, Radiative rate constants, Structure activity relationships, Phosphorescence

Аннотация: Phosphorescence is a phenomenon of delayed luminescence that corresponds to the radiative decay of the molecular triplet state. As a general property of molecules, phosphorescence represents a cornerstone problem of chemical physics due to the spin prohibition of the underlying triplet-singlet emission and because its analysis embraces a deep knowledge of electronic molecular structure. Phosphorescence is the simplest physical process which provides an example of spin-forbidden transformation with a characteristic spin selectivity and magnetic field dependence, being the model also for more complicated chemical reactions and for spin catalysis applications. The bridging of the spin prohibition in phosphorescence is commonly analyzed by perturbation theory, which considers the intensity borrowing from spin-allowed electronic transitions. In this review, we highlight the basic theoretical principles and computational aspects for the estimation of various phosphorescence parameters, like intensity, radiative rate constant, lifetime, polarization, zero-field splitting, and spin sublevel population. Qualitative aspects of the phosphorescence phenomenon are discussed in terms of concepts like structure-activity relationships, donor-acceptor interactions, vibronic activity, and the role of spin-orbit coupling under charge-transfer perturbations. We illustrate the theory and principles of computational phosphorescence by highlighting studies of classical examples like molecular nitrogen and oxygen, benzene, naphthalene and their azaderivatives, porphyrins, as well as by reviewing current research on systems like electrophosphorescent transition metal complexes, nucleobases, and amino acids. We furthermore discuss modern studies of phosphorescence that cover topics of applied relevance, like the design of novel photofunctional materials for organic light-emitting diodes (OLEDs), photovoltaic cells, chemical sensors, and bioimaging. © 2017 American Chemical Society.

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Журнал: Chemical Reviews

Выпуск журнала: Vol. 117, Is. 9

Номера страниц: 6500-6537


  • Baryshnikov G.
  • Minaev B.
  • Agren Hans S. (Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, Svobodny pr. 79, Krasnoyarsk, Russian Federation)

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