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
Two-Photon Absorption Properties of Two-Dimensional pi-Conjugated Chromophores: Combined Experimental and Theoretical Study
Show others and affiliations
2011 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 115, no 2, 105-117 p.Article in journal (Refereed) Published
Abstract [en]

The two-photon absorption (TPA) properties of four TPEB [tetrakis(phenylethynyl)benzene] derivatives (TD, para, ortho, and meta) with different donor/acceptor substitution patterns have been investigated experimentally by the femtosecond open-aperture Z-scan method and theoretically by the time-dependent density-functional theory (TDDFT) method. The four compounds show relatively large TPA cross sections, and the all-donor substituted species (TD) displays the largest TPA cross-section sigma((2)) = 520 +/- 30 GM. On the basis of the calculated electronic structure, TD shows no TPA band in the lower energy region of the spectrum because the transition density is concentrated on particular transitions due to the high symmetry of the molecular structure. The centrosymmetric donor-acceptor TPEB para shows excitations resulting from transitions centered on D-pi-D and A-pi-A moieties, as well as transition between the D-pi-D and A-pi-A moieties; this accounts for the broad nature of the TPA bands for this compound. Calculations for two noncentrosymmetric TPEBs (ortho and meta) reveal that the diminished TPA intensities of higher-energy bands result from destructive interference between the dipolar and three-state terms. The molecular orbitals (MOs) of the TPEBs are derivable with linear combinations of the MOs of the two crossing BPEB [bis(phenylethynyl)benzene] derivatives. Overall, the characteristics of the experimental spectra are well-described based on the theoretical analysis.

Place, publisher, year, edition, pages
2011. Vol. 115, no 2, 105-117 p.
Keyword [en]
DENSITY-FUNCTIONAL THEORY, CROSS-SECTIONS, ONE-PHOTON, ABSORBING MATERIALS, OPTICAL-PROPERTIES, METAL-IONS, DERIVATIVES, ENHANCEMENT, MOLECULES, TETRAKIS(PHENYLETHYNYL)BENZENES
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-31325DOI: 10.1021/jp107044wISI: 000286090300001Scopus ID: 2-s2.0-78651392226OAI: oai:DiVA.org:kth-31325DiVA: diva2:404701
Funder
Swedish e‐Science Research Center
Note
QC 20110318Available from: 2011-03-18 Created: 2011-03-14 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Ågren, Hans

Search in DiVA

By author/editor
Salek, PawelGel'mukhanov, FarisÅgren, Hans
By organisation
Theoretical Chemistry (closed 20110512)
In the same journal
Journal of Physical Chemistry A
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 60 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