Excited states and biradicalar nature of poliacenes and periacenes

• Grant number: 17/07707-3
• Support Opportunities: Regular Research Grants
• Start date: July 01, 2017
• End date: June 30, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Francisco Bolivar Correto Machado
• Grantee: Francisco Bolivar Correto Machado
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil
• Associated research grant(s): 17/50157-4 - The development of biradicaloid systems and functionalized materials for organic semiconductors: accurate molecular information from multireference quantum theory, AP.R SPRINT

Abstract

The present research project has as main goal the use of Computational Quantum Chemistry methods to characterize the electronic structure of electronic states and the polyhedral character of polycyclic aromatic hydrocarbon structures (PAHs) representative of graphene models. As specific objectives, we can divide the research lines to be developed in the following topics: a) study of electronic states and radical character of polyacenes; b) study of electronic states and radical character of periacenos; and c) study of permeability and induced selectivity by electronic excitation on graphene models porous membrane. (AU)

Scientific publications

(30)

(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)

PINHEIRO, JR., MAX; CARDOSO, DANIELY V. V.; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory. Molecular Physics, v. 117, n. 9-12, SI, p. 1519-1531, JUN 18 2019. (12/11857-7, 17/50157-4, 17/07707-3)

FERREIRA, RHAYLA MENDES; ROBERTO-NETO, ORLANDO; MACHADO, FRANCISCO B. C.; SPADA, RENE F. K.. Reply to ``Comment on `Thermochemical and Kinetics of the CH3OH+(S-4)N Reactional System'''. Journal of Physical Chemistry A, v. 123, n. 4, p. 967-969, JAN 31 2019. (17/07707-3)

MOURA, SILIO LIMA; FERNANDES, GABRIEL FREIRE SANZOVO; MACHADO, FRANCISCO BOLIVAR CORRETO; FERRAO, LUIZ FERNANDO ARAUJO. Theoretical and experimental electronic spectra of neutral, monoprotonated and diprotonated dapsone. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, FEB 18 2020. (17/07707-3, 19/03729-8, 18/22669-3)

VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKEL, R. L. A.. Implications of the (H2O)(n) + CO <-> trans-HCOOH + (H2O)(n-1) (n=1, 2, and 3) reactions for primordial atmospheres of Venus and Earth. Monthly Notices of the Royal Astronomical Society, v. 475, n. 3, p. 3191-3200, APR 2018. (17/07707-3, 10/18743-1, 14/23714-1)

VICHIETTI, RAFAEL; SPADA, RENE F. K.; DA SILVA, ALBERICO B. F.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. A Proposal for the Mechanism of the CH + CO2 Reaction. ACS OMEGA, v. 4, n. 18, p. 17843-17849, OCT 29 2019. (19/07671-4, 17/07707-3, 10/18743-1, 18/05691-5, 14/23714-1)

PETRY PONTES, MARCELO ANDRE; CORRETO MACHADO, FRANCISCO BOLIVAR; ROBERTO-NETO, ORLANDO; DE ARAUJO FERRAO, LUIZ FERNANDO. Soot precursors in farnesane and n-dodecane decomposition: A computational approach. FUEL, v. 268, MAY 15 2020. (17/07707-3, 19/03729-8)

FERNANDES, GABRIEL F. S.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. A quantitative tool to establish magic number clusters, epsilon(3), applied in small silicon clusters, Si2-11. Journal of Molecular Modeling, v. 24, n. 8, AUG 2018. (17/07707-3, 17/01359-3)

LISCHKA, HANS; NACHTIGALLOVA, DANA; AQUINO, ADELIA J. A.; SZALAY, PETER G.; PLASSER, FELIX; MACHADO, FRANCISCO B. C.; BARBATTI, MARIO. Multireference Approaches for Excited States of Molecules. CHEMICAL REVIEWS, v. 118, n. 15, SI, p. 7293-7361, AUG 8 2018. (17/50157-4, 17/07707-3)

SHI, BAIMEI; NACHTIGALLOVA, DANA; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation. Journal of Physical Chemistry Letters, v. 10, n. 18, p. 5592-5597, SEP 19 2019. (17/07707-3, 17/50157-4)

LAKSHMANAN, SANDHIYA; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; HASE, WILLIAM L.. Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the (CH2)-C-3 + O-3(2) Singlet and Triplet Potential Energy Surfaces. Journal of Physical Chemistry A, v. 123, n. 41, p. 8968-8975, OCT 17 2019. (19/07671-4, 17/07707-3)

FERNANDES, GABRIEL F. S.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Identification of Magic Numbers in Homonuclear Clusters: The epsilon(3) Stability Ranking Function. Journal of Physical Chemistry A, v. 124, n. 2, p. 454-463, JAN 16 2020. (18/22669-3, 19/03729-8, 17/07707-3)

SHI, BAIMEI; NACHTIGALLOVA, DANA; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots. Physical Chemistry Chemical Physics, v. 21, n. 18, p. 9077-9088, MAY 14 2019. (17/50157-4, 17/07707-3)

SHI, BAIMEI; NACHTIGALLOVA, DANA; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots. Journal of Chemical Physics, v. 150, n. 12, MAR 28 2019. (17/50157-4, 17/07707-3)

CUNHA, LEONARDO A.; FERRAO, LUIZ F. A.; MACHADO, FRANCISCO B. C.; PINHEIRO, JR., MAX. On the importance of non-covalent interactions for porous membranes: unraveling the role of pore size. Physical Chemistry Chemical Physics, v. 20, n. 30, p. 20124-20131, AUG 14 2018. (17/07707-3)

LIMA MOURA, SILIO; MARTINEZ FAJARDO, LAURA; CUNHA, LEONARDO DOS ANJOS; TABOADA SOTOMAYOR, MARIA DEL PILAR; CORRETO MACHADO, FRANCISCO BOLIVAR; ARAUJO FERRAO, LUIZ FERNANDO; ISABEL PIVIDORI, MARIA. Theoretical and experimental study for the biomimetic recognition of levothyroxine hormone on magnetic molecularly imprinted polymer. BIOSENSORS & BIOELECTRONICS, v. 107, p. 203-210, JUN 1 2018. (14/50945-4, 14/25264-3, 17/07707-3)

PONTES, MARCELO A. P.; DE OLIVEIRA, MARCOS H.; FERNANDES, GABRIEL F. S.; DA MOTTA NETO, JOAQUIM D.; FERRAO, LUIZ F. A.; MACHADO, FRANCISCO B. C.. The low-lying quartet electronic states of group 14 diatomic borides XB (X=C, Si, Ge, Sn, Pb). JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, v. 209, p. 156-163, APR 2018. (17/07707-3, 17/01359-3)

DAS, ANITA; PINHEIRO, JR., MAX; MACHADO, FRANCISCO B. C.; AQUINO, ADELIA J. A.; LISCHKA, HANS. Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes. ChemPhysChem, v. 19, n. 19, p. 2492-2499, OCT 5 2018. (17/50157-4, 17/07707-3)

FERNANDES, GABRIEL F. S.; PONTES, MARCELO A. P.; FARIA, JR., ULISSES J.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Multireference study of ionic/covalent electronic states of MF (M = Be, Mg and Ca). SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 233, JUN 5 2020. (17/07707-3, 19/03729-8, 18/22669-3)

OLIVEIRA, VYTOR P.; KRAKA, ELFI; MACHADO, FRANCISCO B. C.. Pushing 3c-4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms. Inorganic Chemistry, v. 58, n. 21, p. 14777-14789, NOV 4 2019. (18/13673-7, 17/07707-3)

VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A.. Could HCN Be Responsible for the Formamide Synthesis in Earth?s Primitive Atmosphere?. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 245, n. 1, NOV 2019. (19/07671-4, 17/07707-3, 14/23714-1, 18/05691-5, 10/18743-1)

PETTY, COREY; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; POIRIER, BILL. Accurate rovibrational energies of ozone isotopologues up to J=10 utilizing artificial neural networks. Journal of Chemical Physics, v. 149, n. 2, JUL 14 2018. (14/14470-1, 16/50485-9, 16/05615-1, 17/07707-3)

FERREIRA, RHAYLA MENDES; ROBERTO-NETO, ORLANDO; MACHADO, FRANCISCO B. C.; SPADA, RENE F. K.. Thermochemical and Kinetics of the CH3OH + (S-4)N Reactional System. Journal of Physical Chemistry A, v. 122, n. 28, p. 5905-5910, JUL 19 2018. (17/07707-3)

PINHEIRO, JR., MAX; DAS, ANITA; AQUINO, ADELIA J. A.; LISCHKA, HANS; MACHADO, FRANCISCO B. C.. Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods. Journal of Physical Chemistry A, v. 122, n. 49, p. 9464-9473, DEC 13 2018. (17/50157-4, 17/07707-3)

LAKSHMANAN, SANDHIYA; PRATIHAR, SUBHA; MACHADO, FRANCISCO B. C.; HASE, WILLIAM L.. Direct Dynamics Simulation of the Thermal (CH2)-C-3 + O-3(2) Reaction. Rate Constant and Product Branching Ratios. Journal of Physical Chemistry A, v. 122, n. 21, p. 4808-4818, MAY 31 2018. (17/07707-3)

FERNANDES, GABRIEL F. S.; PINHEIRO JUNIOR, MAX; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Stability and Reactivity of Silicon Magic Numbers Doped with Aluminum and Phosphorus Atoms. Journal of Physical Chemistry A, v. 123, n. 1, p. 247-256, JAN 10 2019. (17/01359-3, 17/07707-3)

VICHIETTI, RAFAEL MARIO; KEIDEL SPADA, RENE FELIPE; FERREIRA DA SILVA, ALBERICO BORGES; CORRETO MACHADO, FRANCISCO BOLIVAR; ANDRADE HAIDUKE, ROBERTO LUIZ. Accurate Calculations of Rate Constants for the Forward and Reverse H2O + CO <-> HCOOH Reactions. CHEMISTRYSELECT, v. 2, n. 24, p. 7267-7272, AUG 22 2017. (17/07707-3, 10/18743-1, 14/23714-1)

FERNANDES, GABRIEL F. S.; PONTES, MARCELO A. P.; DE OLIVEIRA, MARCOS H.; FERRAO, LUIZ F. A.; MACHADO, FRANCISCO B. C.. The low-lying states of AlC and GaC: Molecular constants, transition probabilities and radiative lifetime. Chemical Physics Letters, v. 687, p. 171-177, NOV 1 2017. (17/07707-3)

LISCHKA, HANS; NACHTIGALLOVA, DANA; AQUINO, ADELIA J. A.; SZALAY, PETER G.; PLASSER, FELIX; MACHADO, FRANCISCO B. C.; BARBATTI, MARIO. Multireference Approaches for Excited States of Molecules. CHEMICAL REVIEWS, v. 118, n. 15, p. 69-pg., 2018-08-08. (17/50157-4, 17/07707-3)

FERREIRA, RHAYLA MENDES; ROBERTO-NETO, ORLANDO; MACHADO, FRANCISCO B. C.; SPADA, RENE F. K.. Reply to "Comment on 'Thermochemical and Kinetics of the CH3OH+(S-4)N Reactional System'''. Journal of Physical Chemistry A, v. 123, n. 4, p. 3-pg., 2019-01-31. (17/07707-3)

PINHEIRO, MAX, JR.; CARDOSO, DANIELY V. V.; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory. Molecular Physics, v. 117, n. 9-12, p. 13-pg., 2019-06-18. (17/50157-4, 12/11857-7, 17/07707-3)