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

• Grant number: 15/20032-0
• Support Opportunities: 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
• Host Institution: Centro de Ciências Agrárias (CCA). Universidade Federal de São Carlos (UFSCAR). Araras , SP, Brazil

Abstract

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

(21)

(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)

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. (15/20032-0, 16/20886-1, 11/12399-0)

ZUCOLOTTO COCCA, LEANDRO H.; PELOSI, ANDRE G.; PIGUEL, SANDRINE; MENDONCA, CLEBER RENATO; DE BONI, LEONARDO. Enhancement of optical properties of new purine nucleobases containing electron-donating and -withdrawing peripheral groups. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY, v. 234, p. 7-pg., 2022-09-01. (18/11283-7, 16/20886-1, 11/12399-0, 15/20032-0)

ABEGAO, LUIS M. G.; COCCA, LEANDRO H. Z.; MULATIER, JEAN-CHRISTOPHE; PITRAT, DELPHINE; ANDRAUD, CHANTAL; MISOGUTI, LINO; MENDONCA, CLEBER R.; VIVAS, MARCELO G.; DE BONI, LEONARDO. ffective pi-electron number and symmetry perturbation effect on the two-photon absorption of oligofluorene. Physical Chemistry Chemical Physics, v. 23, n. 34, AUG 2021. (15/20032-0, 11/12399-0, 18/11283-7, 16/20886-1)

VALVERDE, JOAO V. P.; PELOSI, ANDRE G.; ZUCOLOTTO COCCA, LEANDRO H.; MARBELLO, ORLANDO D.; LE BESCONT, JULIE; BRETON-PATIENT, CHLOE; PIGUEL, SANDRINE; SILVA, DANIEL L.; DE BONI, LEONARDO; MENDONCA, CLEBER R.. Two-photon absorption in imidazo[1,2-a]pyridine derivatives: Study of nonlinear optical response and dipolar properties. JOURNAL OF MOLECULAR LIQUIDS, v. 373, p. 11-pg., 2023-01-18. (20/08715-2, 18/11283-7, 16/20886-1, 11/12399-0, 15/20032-0)

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. (16/20886-1, 15/20032-0, 11/12399-0, 18/11283-7)

PELOSI, ANDRE GASPAROTTO; COCCA, LEANDRO H. ZUCOLOTTO; PIGUEL, SANDRINE; DE BONI, LEONARDO; MENDONCA, CLEBER R.. Effect of peripherical groups on the two-photon brightness of (E)-3-benzyl-6-bromo-2-styryl-3H-imidazo[4,5-b]pyridine derivatives. JOURNAL OF MOLECULAR LIQUIDS, v. 358, p. 9-pg., 2022-04-22. (18/11283-7, 15/20032-0, 16/20886-1, 11/12399-0)

RAMOS, TARCIUS N.; FRANCO, LEANDRO R.; SILVA, DANIEL L.; CANUTO, SYLVIO. Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach. Journal of Chemical Physics, v. 159, n. 2, p. 12-pg., 2023-07-14. (15/14189-3, 15/20032-0, 14/50983-3)

ZUCOLOTTO COCCA, LEANDRO H.; PELOSI, ANDRE; SCIUTI, LUCAS F.; ABEGAO, LUIS M. G.; KAMADA, KENJI; PIGUEL, SANDRINE; MENDONCA, CLEBER RENATO; DE BONI, LEONARDO. wo-photon brightness of highly fluorescent imidazopyridine derivatives: Two-photon and ultrafast transient absorption studie. JOURNAL OF MOLECULAR LIQUIDS, v. 348, FEB 15 2022. (15/20032-0, 16/20886-1, 11/12399-0, 18/11283-7)

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. (15/14189-3, 15/20032-0)

COCCA, LEANDRO H. ZUCOLOTTO; PELOSI, ANDRE G.; VALVERDE, JOAO V. P.; LE BESCONT, JULIE; BRETON-PATIENT, CHLOE; PIGUEL, SANDRINE; MENDONCA, CLEBER R.; DE BONI, LEONARDO. 3-arylthioimidazo[1,2-a]pyridine derivatives: A theoretical and experimental study of its photophysical properties. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 440, p. 10-pg., 2023-06-01. (11/12399-0, 15/20032-0, 16/20886-1, 18/11283-7)

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. (18/11283-7, 15/20032-0)

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. (15/20032-0, 11/12399-0)

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. (11/12399-0, 15/20032-0)

VIVAS, MARCELO G.; BARBOZA, CRISTINA A.; GERMINO, JOSE C.; FONSECA, RUBEN D.; SILVA, DANIEL L.; VAZQUEZ, PEDRO A. M.; ATVARS, TERESA D. Z.; MENDONCA, CLEBER R.; DE BONI, LEONARDO. Molecular Structure-Optical Property Relationship of Salicylidene Derivatives: A Study on the First-Order Hyperpolarizability. Journal of Physical Chemistry A, v. 125, n. 1, p. 99-105, JAN 14 2021. (16/20886-1, 11/12399-0, 18/11283-7, 15/20032-0)

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. (15/20032-0, 18/11283-7)

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. (15/20032-0, 16/20886-1, 11/12399-0, 15/14189-3)

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. (15/20032-0, 11/12399-0)

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. (15/20032-0, 16/20886-1, 11/12399-0)

DOS SANTOS, CARLOS H. D.; COCCA, LEANDRO ZUCOLOTTO H.; PELOSI, ANDRE GASPAROTTO; BATISTA, VASCO F.; PINTO, DIANA C. G. A.; FAUSTINO, M. AMPARO F.; VIVAS, MARCELO G.; SIQUEIRA, JONATHAS DE PAULA; MENDONCA, CLEBER R.; DE BONI, LEONARDO. Observation of the two-photon transition enhanced first hyperpolarizability spectra in cinnamaldehyde derivatives: A femtosecond regime study. Journal of Chemical Physics, v. 158, n. 21, p. 11-pg., 2023-06-07. (11/12399-0, 15/20032-0, 16/20886-1, 18/11283-7)

DOS SANTOS, CARLOS H. D.; FERREIRA, DIEGO L.; ZUCOLOTTO COCCA, LEANDRO H.; MOURAO, RAFAEL S.; SCHIAVON, MARCO A.; MENDONCA, CLEBER R.; DE BONI, LEONARDO; VIVAS, MARCELO G.. Size-dependent photoinduced transparency in colloidal CdTe quantum dots in the strong confinement regime: an inverse linear relationship. Physical Chemistry Chemical Physics, v. 25, n. 1, p. 7-pg., 2022-12-01. (18/11283-7, 15/20032-0)

MOYSES, RENATO MAFRA; BARBANO, EMERSON CRISTIANO; DA SILVA, DANIEL LUIZ; VIVAS, MARCELO GONCALVES; MISOGUTI, LINO. Frequency-resolved microscopic second-order hyperpolarizability of azochromophores: a study on nonlinear all-optical switching applications. Physical Chemistry Chemical Physics, v. N/A, p. 10-pg., 2023-01-19. (18/11283-7, 15/20032-0)