Application of computational quantum chemistry to chemical processes involved in mass spectrometry

被引:34
作者
Vessecchi, Ricardo [1 ]
Galembeck, Sergio E. [1 ]
Lopes, Norberto P. [2 ]
Nascimento, Paulo G. B. D. [3 ]
Crotti, Antonio E. M. [4 ]
机构
[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Pret, Dept Quim, BR-14040901 Ribeirao Preto, SP, Brazil
[2] Univ Sao Paulo, Fac Ciencias Farmaceut Ribeirao Preto, Dept Quim & Fis, BR-14040903 Ribeirao Preto, SP, Brazil
[3] Univ Sao Paulo, Fac Med Ribeirao Preto, Dept Farmacol, BR-14049900 Ribeirao Preto, SP, Brazil
[4] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, BR-14404600 Franca, SP, Brazil
来源
QUIMICA NOVA | 2008年 / 31卷 / 04期
关键词
theoretical calculations; fragmentation studies; protonation site;
D O I
10.1590/S0100-40422008000400026
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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 (MSn) techniques. However, the interpretation of the MS/MS and MSn 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.
引用
收藏
页码:840 / 853
页数:14
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