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.
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页数：7
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