Quantum-chemical modeling of the photo-oxidation reaction of acetylene by nitrocompounds

被引：0

作者：

Plechovich, Sergei D. ^{[1
]}

Zelentsov, Sergei V. ^{[1
]}

Minasyan, Yuri V. ^{[1
]}

机构：

[1] Nizhnii Novgorod State Univ, Chem Dept, NNGU, Gagarin Ave 23, Nizhnii Novgorod 603950, Russia

来源：

20TH INTERNATIONAL ELECTRONIC CONFERENCE ON SYNTHETIC ORGANIC CHEMISTRY (ECSOC) | 2016年

关键词：

uB3LYP; reaction mechanism; the triplet state; transitional state; imaginary frequency;

D O I：

10.3390/ecsoc-20-e016

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The simulation of photooxidation reaction of acetylene by triplet nitro compounds was performed by means of the uB3LYP/6-31g+(d) quantum chemistry method. HNO2 was selected as an oxidizing agent, and acetylene was used as a substrate in quantum chemistry calculations of the reactions giving glyoxal as a product. The final product is obtained in four stages, the transition state geometry and activation energy were determined for all steps involved.

引用

页数：7