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BIBTEX RIS

Aplicação da química quântica computacional no estudo de processos químicos envolvidos em espectrometria de massas

2008; Brazilian Chemical Society; Volume: 31; Issue: 4 Linguagem: Inglês

10.1590/s0100-40422008000400026

ISSN

1678-7064

Autores

Ricardo Vessecchi, Sérgio E. Galembeck, Norberto Peporine Lopes, Paulo Gustavo Barboni Dantas Nascimento, Antônio Eduardo Miller Crotti,

Tópico(s)

Analytical Chemistry and Chromatography

Resumo

MASS SPECTROMETRY.The field of application of mass spectrometry (MS) has increased considerably due to the development of ionization techniques.Other factors that have stimulated the use of MS are the tandem mass spectrometry (MS/MS) and sequential mass spectrometry (MS n ) techniques.However, the interpretation of the MS/MS and MS n data may lead to speculative conclusions.Thus, various quantum chemical methods have been applied for obtaining high quality thermochemical data in gas phase.In this review, we show some applications of computational quantum chemistry to understand the formation and fragmentation of gaseous ions of organic compounds in a MS analysis.

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