Design rules for the large two-photon absorption diketopyrrolopyrrole-based quadrupolar symmetrical chromophores
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F18%3APU128903" target="_blank" >RIV/00216305:26310/18:PU128903 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007/s11696-018-0530-7" target="_blank" >https://link.springer.com/article/10.1007/s11696-018-0530-7</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s11696-018-0530-7" target="_blank" >10.1007/s11696-018-0530-7</a>
Alternative languages
Result language
angličtina
Original language name
Design rules for the large two-photon absorption diketopyrrolopyrrole-based quadrupolar symmetrical chromophores
Original language description
Two-photon absorption of a series of sym. diketopyrrolopyrrole (DPP) derivs. is studied by means of d. functional theory applied to second-order response function. Several important issues in modeling are highlighted which must be addressed for a reliable reprodn. of the exptl. results. A comparison of the theor. results with the exptl. ones indicates that the computed two-photon absorption (TPA) cross sections show a good agreement for the three-state model in case of sym. quadrupolar DPP derivs. with donor ending groups. Although the results of TPA cross section obsd. for the systems with strong electron accepting ending groups seem to be overestimated for the three-state model. At the same time using an algorithm for the direct calcn. of the third-order processes by the solving dynamic coupled-perturbed Hartree-Fock equation shows relatively good qual. results for both donor and acceptor ending groups; however, it was found to be less accurate quant. for the already published exptl. results. Thus, to obtain a valid overview, supposedly, both methods have to be considered. In general, in the present paper, a strategy toward mol. tailoring of large TPA cross-sectional materials is described, which can be extremely useful tool to predict materials' properties prior to synthesis and measurements.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA17-21105S" target="_blank" >GA17-21105S: Multi-photon absorbing Materials FOR 3D fabrication and 3D imaging (M-FOR-3D)</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Papers
ISSN
0366-6352
e-ISSN
1336-9075
Volume of the periodical
72
Issue of the periodical within the volume
12
Country of publishing house
SK - SLOVAKIA
Number of pages
9
Pages from-to
3033-3042
UT code for WoS article
000445623200008
EID of the result in the Scopus database
2-s2.0-85053849072