ISOMERIC [C,H3,N,O]+. IONS AND THEIR NEUTRAL COUNTERPARTS

被引：28

作者：

HOP, CECA

CHEN, HW

RUTTINK, PJA

HOLMES, JL

机构：

[1] UNIV WATERLOO, GUELPH WATERLOO CTR GRAD WORK CHEM, WATERLOO N2L 3G1, ONTARIO, CANADA

[2] UNIV OTTAWA, DEPT CHEM, OTTAWA K1N 6N5, ONTARIO, CANADA

[3] UNIV UTRECHT, THEORET CHEM GRP, PADUALAAN 8, 3508 TB UTRECHT, NETHERLANDS

[4] UNIV OTTAWA, DEPT CHEM, OTTAWA K1N 6N5, ONTARIO, CANADA

来源：

ORGANIC MASS SPECTROMETRY | 1991年 / 26卷 / 08期

关键词：

D O I：

10.1002/oms.1210260803

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The isomeric ions [H2NC(H)O]+., [H2NCOH]+., [H3CNO]+., and [H2CNOH]+. were examined in the gas phase by mass spectrometry. Ab initio molecular orbital theory was used to calculate the relative stabilities of [H2NC(H)O]+., [H2NCOH]+., [H3NCO]+. and their neutral counterparts. Theory predicted [H2NC(H)O]+. to be the most stable ion. [H2NCOH]+. ions were generated via a 1,4-hydrogen transfer in [H2NC(O)OCH3]+., [H2NC(O)C(O)OH]+. and [H2NC(O)CH2CH3]+.. Its metastable dissociation takes place in via [H3NCO]+. with the isomerization as the rate-determining step. [H2CNOH]+. undergoes a rate-determining isomerization into [H3CNO]+. prior to metastable fragmentation. Neutralization-reionization mass spectrometry was used to identify the neutral counterparts of these [H3,C,N,O]+. ions as stable species in the gas phase. The ion [H3NCO]+. was not independently generated in these experiments; its neutral counterpart was predicted by theory to be only weakly bound.

引用

页码：679 / 687

页数：9

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