Detail publikace

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

Originální název

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

Anglický název

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

Jazyk

en

Originální abstrakt

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.

Anglický abstrakt

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.

BibTex


@article{BUT149714,
  author="Jozef {Krajčovič} and Alexander {Kovalenko} and Martin {Cigánek} and Martin {Weiter} and Martin {Vala}",
  title="Design rules for the large two-​photon absorption diketopyrrolopyrrole-​based quadrupolar symmetrical chromophores",
  annote="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.",
  address="Springer",
  chapter="149714",
  doi="10.1007/s11696-018-0530-7",
  howpublished="online",
  institution="Springer",
  number="12",
  volume="72",
  year="2018",
  month="june",
  pages="3033--3042",
  publisher="Springer",
  type="journal article in Web of Science"
}