ON THE ENERGY BARRIER FOR 1,2-ELIMINATION OF METHANE FROM THE DIMETHYLOXONIUM CATION

被引：10

作者：

NGUYEN, MT ^{[1
]}

VANQUICKENBORNE, LG ^{[1
]}

BOUCHOUX, G ^{[1
]}

机构：

[1] ECOLE POLYTECH,MECAN REACTIONELS LAB,F-91128 PALAISEAU,FRANCE

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES | 1993年 / 124卷 / 03期

关键词：

DIMETHYLOXONIUM CATION; METHANE LOSS; ABINITIO CALCULATIONS; ENERGY BARRIER;

D O I：

10.1016/0168-1176(93)80099-Z

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Ab initio molecular orbital calculations were carried out to determine the activation energy of the methane loss from the dimethyloxonium cation. At the approximate MP4SDTQ/6-311 + + G(2df,2p) + ZPE level based on MP2/6-31G(d,p)-geometries, the energy barrier is calculated to be 267 +/- 15 kJ mol-1.

引用

页码：R11 / R14

页数：4

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