Unraveling electrochemical reaction intermediates by mass spectrometry coupled to ion vibrational spectroscopy

• Grant number: 17/20262-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: April 01, 2018
• End date: October 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Thiago Regis Longo Cesar da Paixão
• Grantee: Tatiana Casselli Penna
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 14/15962-5 - Reaction mechanism of asymmetric catalysts by mass spectrometry and gas-phase vibrational ion spectroscopy, AP.JP
• Associated scholarship(s): 19/14815-2 - Electrochemistry online coupling with MS for Fleeting Intermediates Detection, BE.EP.PD

Abstract

The aim of this project is the construction of an online electrochemical- massspectrometry device that allows to identify and characterize electrochemical reactionintermediates. Such instrumentation would allow to transfer the solution phaseintermediates formed in the electrode surface to the gas phase inside the massspectrometer in a millisecond timescale. To accomplish this goal, a DESI source will beconstructed, which enables the on line coupling with the MS without interfering in theelectrochemical cell, with a short sampling time. Once the transient species are insidethe mass spectrometer, they can be further isolated and fragmented to obtain structuralinformation of the ion. The ion vibrational spectra (IRMPD) will also be acquired, whatgives complementary and detailed structure information than MS n . The comparisonbetween the IRMPD and theoretical spectra allows to differentiate possible conformersor isomers and protonation sites in the evaluated ion. This project will focus on twoclasses of molecules to be studied, pesticides and designer drugs (or NPS - NovelPsychoactive Substances). Both compounds need very specific and sensitive analyticaltools to be detected. With this project, we aim to unravel their electrochemical reactionmechanisms and to better understand the electrochemical behavior of such molecules toimprove their analytical techniques.

Scientific publications

(7)

(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)

TATIANA C. PENNA; THIAGO C. CORRERA. TÉCNICAS AVANÇADAS PARA A DIFERENCIAÇÃO DE ISÔMEROS POR ESPECTROMETRIA DE MASSAS. Química Nova, v. 43, n. 8, p. 1125-1137, 2020-10-16. (14/15962-5, 17/20262-0, 15/08539-1)

OBEID, GUILHERME; MORAES, GUSTAVO O.; PENNA, TATIANA C.; SCHENBERG, LEONARDO A.; DUCATI, LUCAS C.; CORRERA, THIAGO C.. Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations. Journal of Chemical Physics, v. 158, n. 5, p. 12-pg., 2023-02-07. (20/10246-0, 19/12808-9, 17/20262-0, 17/17750-3, 15/08539-1, 19/18727-0, 19/25634-9, 20/08894-4, 21/06726-0, 14/15962-5)

TAVARES, LAIS C.; PENNA, TATIANA C.; JOHNSON, MARK; CORRERA, THIAGO C.. Evaluation of protonation sites in two MacMillan catalysts in solution by gas phase predissociation spectroscopy and electronic structure calculations. ARKIVOC, n. 2, p. 134+, 2020. (14/15962-5, 17/20262-0, 15/08539-1)

PENNA, TATIANA C.; CERVI, GUSTAVO; RODRIGUES-OLIVEIRA, ANDRE F.; YAMADA, BRUNO D.; LIMA, RAFAEL Z. C.; MENEGON, JAIR J.; BASTOS, ERICK L.; CORRERA, THIAGO C.. Development of a photoinduced fragmentation ion trap for infrared multiple photon dissociation spectroscopy. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, FEB 2020. (14/15962-5, 15/08539-1, 16/19698-6, 19/06391-8, 17/20262-0, 18/20592-3)

BATISTA, PATRICK R.; PENNA, TATIANA C.; DUCATI, LUCAS C.; CORRERA, THIAGO C.. p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics. Physical Chemistry Chemical Physics, v. 23, n. 35, AUG 2021. (17/20262-0, 20/10246-0, 19/25634-9, 18/07308-4, 15/08539-1, 14/15962-5)

TAVARES, LAIS C.; PENNA, TATIANA C.; JOHNSON, MARK; CORRERA, THIAGO C.. Evaluation of protonation sites in two MacMillan catalysts in solution by gas phase predissociation spectroscopy and electronic structure calculations. ARKIVOC, v. N/A, p. 23-pg., 2020-01-01. (17/20262-0, 15/08539-1, 14/15962-5)

PENNA, TATIANA C.; CERVI, GUSTAVO; RODRIGUES-OLIVEIRA, ANDRE F.; YAMADA, BRUNO D.; LIMA, RAFAEL Z. C.; MENEGON, JAIR J.; BASTOS, ERICK L.; CORRERA, THIAGO C.. Development of a photoinduced fragmentation ion trap for infrared multiple photon dissociation spectroscopy. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, v. 34, p. 12-pg., 2020-02-08. (18/20592-3, 17/20262-0, 16/19698-6, 19/06391-8, 15/08539-1, 14/15962-5)