Ab Initio Study of Unimolecular Decomposition of Nitroethylene

Asta Gindulyte; Lou Massa; Lulu Huang; Jerome Karle

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Study of Unimolecular Decomposition of Nitroethylene

【24h】

Ab Initio Study of Unimolecular Decomposition of Nitroethylene

机译：从头开始研究硝基乙烯的单分子分解

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Four distinct pathways of unimolecular decomposition of nitroethylene, the C-NO_2 bond breaking, nitro-to-nitrite rearrangement, 1,2-elimination reaction and 1,1-elimination reaction, have been computationally investigated with ab initio, MP2, MP4, and G2 methods as well as with DFT methods. The nitro-to-nitrite rearrangement and 1,2-elimination reaction are found to give the lowest energy decomposition pathways for this molecule, about 15 kcal/mol lower than the cleavage of the nitro group.

机译：从头算，MP2，MP4和MP3进行了四个不同途径的硝基乙烯单分子分解，C-NO_2键断裂，硝基-亚硝酸根重排，1,2-消除反应和1,1-消除反应的研究。 G2方法以及DFT方法。发现硝基至亚硝酸盐的重排和1，2-消除反应为该分子提供了最低的能量分解途径，比硝基的裂解低约15kcal / mol。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第50期|共5页
作者
Asta Gindulyte; Lou Massa; Lulu Huang; Jerome Karle;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Ab Initio Study of Unimolecular Decomposition of Nitroethylene [J] . Asta Gindulyte, Lou Massa, Lulu Huang, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第50期

机译：从头开始研究硝基乙烯的单分子分解
2. Ab initio study and NBO analysis of the unimolecular decomposition kinetics of 2,2-dimethyloxetane [J] . Shiroudi A., Zahedi E. Progress in reaction kinetics and mechanism . 2012,第3期

机译：2,2-二甲基氧杂环丁烷单分子分解动力学的从头算和NBO分析
3. Ab initio study of the unimolecular decomposition of 2-butenenitrile: Molecular elimination channels [J] . Oh CY, Choi H, Kim HL International Journal of Quantum Chemistry . 2007,第1期

机译：从头开始研究2-丁烯腈的单分子分解：分子消除通道
4. THE KINETICS AND MECHANISM FOR THE UNIMOLECULAR DECOMPOSITION OF ACETOPHENONE: AB INITIO MO AND VTST/RRKM CALCULATIONS [C] . S. P. Ju, H. T. Chen, M. C. Lin, Technical Meeting of the Eastern States Section of the Combustion Institute . 2007

机译：乙酰苯酮单分子分解的动力学和机制：AB Initio Mo和VTST / RRKM计算
5. Computer modeling of adsorption and decomposition pathways of boundary-layer lubricants on clean aluminum(111) surface, and adhesive metal transfer at the aluminum/steel interface: The ab-initio study [D] . Zhong, Jun 2007

机译：清洁铝（111）表面上边界层润滑剂的吸附和分解途径以及铝/钢界面处的粘合剂金属转移的计算机建模：从头算研究
6. Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study [O] . Saadullah G. Aziz, Abdulrahman O. Alyoubi, Shaaban A. Elroby, 2015

机译：试图了解平流层溴物种的分解/异构通道：从头算和量子拓扑研究
7. Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study [O] . Chakraborty Debashis, Muller Richard P., Dasgupta Siddharth, 2001

机译：从头算研究HMX（1,3,5,7-Tetranitro-1,3,5,7-tetrazocine）的单分子分解机理
8. Trajectory Studies of Unimolecular Reactions of Si2H4 and SiH2 on a Global Potential Surface Fitted to Ab initio and Experimental Data [R] . Agrawal, P. M., Thompson, D. L., Raff, L. M. 1988

机译：si2H4和siH2在全球势能表面上的单分子反应轨迹研究及实验数据

Ab Initio Study of Unimolecular Decomposition of Nitroethylene

摘要

著录项

相似文献

相关主题

期刊订阅