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Study on Nonlinear and Charge Transport Properties of Multi-branched Molecules via Quantum Chemical Methods.

Grant number: 15/20032-0
Support type:Regular Research Grants
Duration: April 01, 2016 - September 30, 2018
Field of knowledge:Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
Principal Investigator:Daniel Luiz da Silva
Grantee:Daniel Luiz da Silva
Home Institution: Centro de Ciências Agrárias (CCA). Universidade Federal de São Carlos (UFSCAR). Araras , SP, Brazil


This research project aims to find multi-branched organic molecules with promising nonlinear optical (NLO) and charge transport properties for technological applications, seeking in particular to understand and explore the effect of interbranch electronic coupling on these properties. The recent literature reports that multi-branched organic molecules represent a class of molecules with high potential for application in the photonics and organic electronics areas, which highlights the importance of investigating this class of molecules. The multi-branched molecules to be investigated in this project consist of a core with donor charge character to which are covalently linked two (quadrupolar structure) or three (octupolar structure) molecular branches with dipolar character. Although still little studied systematically, it is understood that in such molecules the electronic coupling between their molecular branches promotes an additive effect, or even a cooperative one, which explains their interesting NLO and charge transport (intramolecular transfer) properties. In this project, quantum chemistry methods based on the density functional theory will be employed to assess and predict the quality of the projected multi-branched molecules for photonics applications involving the two-photon absorption (2PA) and the second harmonic generation (SHG). The methods will also be employed for the determination of parameters that characterize the charge transport properties of these molecules, such as the electron affinity, the ionization potential and reorganization energies, which are crucial to predict the quality of the molecules for applications in organic electronics. In order to gain a deeper understanding on the NLO and charge transport properties of these molecules, these properties will still be modeled using essential state models and the Frenkel exciton model. The use of these physical models will allow to evaluate the importance of the electronic coupling to the NLO and charge transport properties of these molecules and, from the information obtained, multi-branched molecules in which the electronic coupling enhances the NLO and charge transport properties will be projected and also assessed. (AU)

Scientific publications (10)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DIPOLD, JESSICA; VIVAS, MARCELO G.; KOECKELBERGHS, GUY; SIQUEIRA, JONATHAS P.; DE BONI, LEONARDO; MENDONCA, CLEBER R. Probing the Strong Near-IR Two-Photon Transition in Supramolecular Triphenylamine-based Polymers by Nonlinear Absorption Spectroscopy. Journal of Physical Chemistry B, v. 124, n. 28, p. 6147-6153, JUL 16 2020. Web of Science Citations: 0.
VIVAS, M. G.; MANOEL, D. S.; DIPOLD, J.; MARTINS, R. J.; FONSECA, R. D.; MANGLANO-CLAVERO, I; MARGENFELD, C.; WAAG, A.; VOSS, T.; MENDONCA, C. R. Femtosecond-laser induced two-photon absorption of GaN and AlxGa1-xN thin films: Tuning the nonlinear optical response by alloying and doping. Journal of Alloys and Compounds, v. 825, JUN 5 2020. Web of Science Citations: 0.
RAMOS, TARCIUS N.; SILVA, DANIEL L.; CABRAL, BENEDITO J. C.; CANUTO, SYLVIO. On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment. JOURNAL OF MOLECULAR LIQUIDS, v. 301, MAR 1 2020. Web of Science Citations: 0.
FONSECA, RUBEN D.; VIVAS, MARCELO G.; SILVA, DANIEL LUIZ; EUCAT, GWENAELLE; BRETONNIERE, YANN; ANDRAUD, CHANTAL; MENDONCA, CLEBER R.; DE BONI, LEONARDO. Intramolecular Cooperative and Anti-Cooperative Effect on the Two-Photon Absorption Cross Section in Triphenylamine Derivatives. Journal of Physical Chemistry Letters, v. 10, n. 9, p. 2214-2219, MAY 2 2019. Web of Science Citations: 0.
DOS REIS, GEORGE B.; RODRIGUEZ, RUBEN D. F.; DOS SANTOS, CALINK I. L.; GONTIJO, LEIRIANA A. P.; SCHIAVON, MARCO A.; DE BONI, LEONARDO; MENDONCA, CLEBER R.; VIVAS, MARCELO G. Femtosecond two-photon absorption spectroscopy of copper indium sulfide quantum dots: A structure-optical properties relationship. Optical Materials, v. 86, p. 455-459, DEC 2018. Web of Science Citations: 1.
ABEGAO, LUIS M. G.; FONSECA, RUBEN D.; RAMOS, TARCIUS N.; MAHUTEAU-BETZER, FLORENCE; PIGUEL, SANDRINE; JOSE JOATAN, JR., R.; MENDONCA, CLEBER R.; CANUTO, SYLVIO; SILVA, DANIEL L.; DE BONI, LEONARDO. Oxazole Dyes with Potential for Photoluminescence Bioprobes: A Two-Photon Absorption Study. Journal of Physical Chemistry C, v. 122, n. 19, p. 10526-10534, MAY 17 2018. Web of Science Citations: 4.
FONSECA, RUBEN D.; VIVAS, MARCELO G.; SILVA, DANIEL LUIZ; EUCAT, GWENNAELLE; BRETONNIERE, YANN; ANDRAUD, CHANTAL; DE BONI, LEONARDO; MENDONCA, CLEBER R. First-Order Hyperpolarizability of Triphenylamine Derivatives Containing Cyanopyridine: Molecular Branching Effect. Journal of Physical Chemistry C, v. 122, n. 3, p. 1770-1778, JAN 25 2018. Web of Science Citations: 13.
VIVAS, MARCELO GONCALVES; DARIO FONSECA, RUBEN; SIQUEIRA, JONATHAS DE PAULA; MENDONCA, CLEBER RENATO; RODRIGUES, PAULA C.; DE BONI, LEONARDO. Femtosecond Two-Photon Absorption Spectroscopy of Poly(fluorene) Derivatives Containing Benzoselenadiazole and Benzothiadiazole. MATERIALS, v. 10, n. 5 MAY 2017. Web of Science Citations: 1.
VIVAS, MARCELO GONCALVES; LEANDRO DE SOUSA, JOSE CARLOS; DE BONI, LEONARDO; SCHIAVON, MARCO ANTONIO; MENDONCA, CLEBER RENATO. Observation of Distinct Two-Photon Transition Channels in CdTe Quantum Dots in a Regime of Very Strong Confinement. MATERIALS, v. 10, n. 4 APR 2017. Web of Science Citations: 0.
DIPOLD, J.; BATISTA, R. J. M. B.; FONSECA, R. D.; SILVA, D. L.; MOURA, G. L. C.; DOS ANJOS, J. V.; SIMAS, A. M.; DE BONI, L.; MENDONCA, C. R. Synthesis and two-photon absorption spectrum of fluorenone-based molecules. Chemical Physics Letters, v. 661, p. 143-150, SEP 16 2016. Web of Science Citations: 5.

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