Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Theory and Calculation of the Phosphorescence Phenomenon
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bohdan Khmelnytsky National University, Ukraine.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bohdan Khmelnytsky National University, Ukraine.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Siberian Federal University, Russia.
2017 (English)In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 117, no 9, 6500-6537 p.Article, review/survey (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 117, no 9, 6500-6537 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-208819DOI: 10.1021/acs.chemrev.7b00060ISI: 000401307500011PubMedID: 28388041ScopusID: 2-s2.0-85019269075OAI: oai:DiVA.org:kth-208819DiVA: diva2:1109097
Funder
Swedish Research Council, 201211191404-1
Note

QC 20170613

Available from: 2017-06-13 Created: 2017-06-13 Last updated: 2017-06-13Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Baryshnikov, GlebMinaev, BorisÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Chemical Reviews
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 23 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf