Design rules for the large two-photon absorption diketopyrrolopyrrole-based quadrupolar symmetrical chromophores

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Design rules for the large two-photon absorption diketopyrrolopyrrole-based quadrupolar symmetrical chromophores

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Design rules for the large two-photon absorption diketopyrrolopyrrole-based quadrupolar symmetrical chromophores

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA17-21105S" target="_blank" >GA17-21105S: Materiály s multiFOtonovou absoRpcí pro 3D tisk a 3D zobrazování (M-FOR-3D)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Papers

ISSN

0366-6352

e-ISSN

1336-9075

Svazek periodika

72

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

SK - Slovenská republika

Počet stran výsledku

9

Strana od-do

3033-3042

Kód UT WoS článku

000445623200008

EID výsledku v databázi Scopus

2-s2.0-85053849072