Dissociation of the Pyridazine Molecular Ion

被引：1

作者：

Yim, Min Kyoung ^{[1
]}

Jung, Sun Hwa ^{[1
]}

Choe, Joong Chul ^{[1
]}

机构：

[1] Dongguk Univ Seoul, Dept Chem, Seoul 100715, South Korea

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2014年 / 35卷 / 03期

基金：

新加坡国家研究基金会;

关键词：

G3//B3LYP calculation; RRKM calculation; Kinetics; Reaction pathway; RADICAL-CATION; FRAGMENTATION; PATHWAYS; C4H4; HCN;

D O I：

10.5012/bkcs.2014.35.3.721

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have explored the potential energy surface for the dissociation of the pyridazine molecular ion using G3 model calculations. The pathways have been obtained for the formation of five possible C4H4+center dot isomers by the loss of N-2 and the consecutive H-center dot loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of N-2, which is formed via the allenylcarbene radical cation, and CH2=C-C CH+ is the predominant product in the consecutive H-center dot loss.

引用

页码：721 / 724

页数：4

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