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Gas-phase reactivity of quinonoid compounds lapachol derivatives by electrospray ionization: Synergism between computational and experimental methods

Grant number: 09/08281-3
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): September 01, 2009
Effective date (End): August 31, 2011
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Norberto Peporine Lopes
Grantee:Ricardo Vessecchi Lourenço
Home Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil


In the last decades, the development of the atmospheric ionization techniques increasing the mass spectrometry, principally at characterization and structural elucidation of high-molecular weight compounds. The occurrence of spray ionization was the responsible to overcome at applications and studies of mass spectrometry, where the electrospray ionization is the most versatile among the ionization sources.The electrolytic character of electrospray source allows obtaining ions by three different chemical processes: i) acid-base; ii) redox and, iii) metal complexation. These processes will occur through several factors which can be related to ionization source and thermochemical parameters of analyte.The notable progress of experimental analyses, computational data and the integration between several areas of chemical applications have been stimulated the use of theoretical chemistry at gas-phase studies. The computational chemistry can furnish a quantitative understanding of the structure and energy to possible ions during the ionization process. For this reason, the synergism between the concepts from quantum chemistry can help the mass spectrometry analysis. The main purpose of this project is applying the several quantum mechanic models to obtain the thermochemical parameters which can be related to phenomena of the mass spectrometry studies of 1,4-naphthoquinone derivatives. The experimental results will be corroborate by using of the thermochemical computational approach.

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Scientific publications (6)
(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)
NETO, FAUSTO CARNEVALE; ANDREO, MARCIO ADRIANO; RAFTERY, DANIEL; CALLEGARI LOPES, JOAO LUIS; LOPES, NORBERTO PEPORINE; CASTRO-GAMBOA, IAN; DE NORONHA SALES MAIA, BEATRIZ HELENA LAMEIRO; COSTA, EMMANOEL VILACA; VESSECCHI, RICARDO. Characterization of aporphine alkaloids by electrospray ionization tandem mass spectrometry and density functional theory calculations. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, v. 34, n. 3, SI OCT 2019. Web of Science Citations: 5.
VESSECCHI, RICARDO; EMERY, FLAVIO S.; GALEMBECK, SERGIO E.; LOPES, NORBERTO P. Gas-phase reactivity of 2-hydroxy-1,4-naphthoquinones: a computational and mass spectrometry study of lapachol congeners. Journal of Mass Spectrometry, v. 47, n. 12, p. 1648-1659, DEC 2012. Web of Science Citations: 14.
VESSECCHI, RICARDO; LOPES, JOSE N. C.; LOPES, NORBERTO P.; GALEMBECK, SERGIO E. Application of the Atoms in Molecules Theory and Computational Chemistry in Mass Spectrometry Analysis of 1,4-Naphthoquinone Derivatives. Journal of Physical Chemistry A, v. 115, n. 45, SI, p. 12780-12788, NOV 17 2011. Web of Science Citations: 13.
VESSECCHI, RICARDO; ZOCOLO, GUILHERME JULIAO; GOUVEA, DAYANA RUBIO; HUEBNER, FLORIAN; CRAMER, BENEDIKT; RODRIGUES DE MARCHI, MARY ROSA; HUMPF, HANS-ULRICH; LOPES, NORBERTO P. Re-examination of the anion derivatives of isoflavones by radical fragmentation in negative electrospray ionization tandem mass spectrometry: experimental and computational studies. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, v. 25, n. 14, p. 2020-2026, JUL 30 2011. Web of Science Citations: 25.
VESSECCHI, RICARDO; NAAL, ZEKI; LOPES, JOSE N. C.; GALEMBECK, SERGIO E.; LOPES, NORBERTO P. Generation of Naphthoquinone Radical Anions by Electrospray Ionization: Solution, Gas-Phase, and Computational Chemistry Studies. Journal of Physical Chemistry A, v. 115, n. 21, p. 5453-5460, JUN 2 2011. Web of Science Citations: 22.
VESSECCHI, RICARDO; EMERY, FLAVIO S.; GALEMBECK, SERGIO E.; LOPES, NORBERTO P. Fragmentation studies and electrospray ionization mass spectrometry of lapachol: protonated, deprotonated and cationized species. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, v. 24, n. 14, p. 2101-2108, JUL 2010. Web of Science Citations: 27.

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