C2H7O+ potential surface and ion-molecule association between H3O+ and C2H4

被引：18

作者：

Fairley, DA ^{[1
]}

Scott, GBI ^{[1
]}

Freeman, CG ^{[1
]}

Maclagan, GAR ^{[1
]}

McEwan, MJ ^{[1
]}

机构：

[1] UNIV CANTERBURY,DEPT CHEM,CHRISTCHURCH 1,NEW ZEALAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 15期

关键词：

D O I：

10.1021/jp963294c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The C2H7O+ potential surface has been explored using the G2 procedure. Four stable structures were identified: protonated ethanol, C2H5OH2+, protonated dimethyl ether, (CH3)(2)OH+, and the electrostatic complexes C2H4 ... H ... OH2+ and CH3+... HOCH3. Experiments conducted using a selected ion flow tube identify the H3O+. C2H4 product of the ion-molecule association reaction H3O+ + C2H4 as C2H5OH2+ protonated ethanol. Rate coefficients and branching ratios are reported for reactions of the C2H7O+ ions-H3O+. C2H4 formed in the reaction of H3O+ + C2H4, C2H5OH2+, and (CH3)(2)OH+-with acrylonitrile and 2-fluorotoluene.

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页码：2848 / 2851

页数：4

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