Theoretical calculations of electronic spectra (UV-Vis, fluorescence and circular dichroism) of molecules of pharmacological and applied interest

• Grant number: 19/12294-5
• Support Opportunities: Regular Research Grants
• Start date: September 01, 2019
• End date: August 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Nelson Henrique Morgon
• Grantee: Nelson Henrique Morgon
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

The project entitled "Theoretical Calculations of Electronic Spectra: UV-Vis, Fluorescence, and Circular Dichroism of Molecules of Pharmacological and Applied Interests" aims the study of electronic and structural properties of systems with potential application, such as camphor, fisetin, coumarin, and naproxen and in OLED Organic displays Light Emitting Diodes specifically SMOLEDs (Small Molecule OLEDs). The study will be based on the theoretical analysis of the electronic spectra: UV-Vis fluorescence and circular dichroism (ECD). (AU)

Scientific publications

(9)

(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)

SOUSA, IRAN DA L.; HEERDT, GABRIEL; XIMENES, VALDECIR F.; DE SOUZA, AGUINALDO R.; MORGON, NELSON H.. TD-DFT Analysis of the Dissymmetry Factor in Camphor. Journal of the Brazilian Chemical Society, v. 31, n. 3, p. 613-618, MAR 2020. (14/50926-0, 16/20549-5, 15/22338-9, 16/04963-6, 19/12294-5)

LEONARDO VIANA DAS CHAGAS LIMA; NELSON HENRIQUE MORGON. ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS. Química Nova, v. 43, n. 3, p. 291-299, 2020-06-01. (19/12294-5, 13/08293-7)

PACHECO, I. S.; TOME ALVES, ANA GABRIELA; SANTANA, LUCAS CHUMAN; MUNDIM RIBEIRO, ELAINE ANGELICA; CANOBRE, SHEILA CRISTINA; AMARAL, FABIO AUGUSTO. Performance of cationic hemicelluloses arising from peanut shell residue from agroindustry in application as primary coagulant in physical-chemical treatment of dairy wastewater. JOURNAL OF WATER PROCESS ENGINEERING, v. 47, p. 13-pg., 2022-02-24. (13/08293-7, 19/12294-5)

BARROS, GABRIEL DE ALBUQUERQUE; MORGON, NELSON HENRIQUE. Finding reliable methodology for optical rotation and correct predictions of (s)-methyloxirane and 1R,5R)-beta-pinene. CHIRALITY, v. N/A, p. 12-pg., 2022-06-07. (13/08293-7, 19/12294-5)

XIMENES, VALDECIR F.; PAVAN, NATHALIA M.; DE SOUZA, AGUINALDO R.; BARROS, GABRIEL A.; MORGON, NELSON H.. Nicotine as a Catalyst for Chlorination Promoted by Hypochlorous Acid: Experimental and Theoretical Studies. Journal of the Brazilian Chemical Society, v. N/A, p. 6-pg., 2022-06-27. (19/18445-5, 19/12294-5)

VALDECIR F. XIMENES; NATHALIA M. PAVAN; AGUINALDO R. DE SOUZA; GABRIEL A. BARROS; NELSON H. MORGON. Nicotine as a Catalyst for Chlorination Promoted by Hypochlorous Acid: Experimental and Theoretical Studies. Journal of the Brazilian Chemical Society, v. 34, n. 1, p. 63-68, 2023-01-06. (19/12294-5, 19/18445-5)

DUARI, SURAJIT; BISWAS, SUBRATA; ROY, ARNAB; MAITY, SRABANI; MISHRA, ABHISHEK KUMAR; SOUZA, AGUINALDO R.; ELSHARIF, ASMA M.; MORGON, NELSON H.; BISWAS, SRIJIT. egioselective N-Functionalization of Tautomerizable Heterocycles through Methyl Trifluoromethanesulfonate-Catalyzed Substitution of Alcohols and Alkyl Group Migration. ADVANCED SYNTHESIS & CATALYSIS, v. 364, n. 4, p. 865-872, FEB 15 2022. (19/12294-5, 13/08293-7)

MORGON, NELSON H.; BISWAS, SRIJIT; DUARI, SURAJIT; DE SOUZA, AGUINALDO R.. Solvent Effects in the Regioselective N-Functionalization of Tautomerizable Heterocycles Catalyzed by Methyl Trifluoromethanesulfonate: A Density Functional Theory Study with Implicit Solvent Model. COMPUTATION, v. 10, n. 10, p. 9-pg., 2022-10-01. (15/22338-9, 19/12294-5)

PORTO, CAIO M.; SANTANA, LUCAS C.; MORGON, NELSON H.. W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 7, JUN 23 2020. (19/12294-5, 13/08293-7)