Potential Energy Surface for Oxidation of Indenyl C9H7

被引：1
|
作者：
Ghildina, A. R. [1 ,2 ]
Mebel, A. M. [1 ,3 ]
Azyazov, V. N. [1 ,2 ]
机构：
[1] Samara Natl Res Univ, Moskovskoye Shosse 34, Samara 443086, Russia
[2] Russian Acad Sci, Samara Branch, Lebedev Phys Inst, Ul Novo Sadovaya 221, Samara 443011, Russia
[3] Florida Int Univ, SW 8th St, Miami, FL 33199 USA
来源：
BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE | 2018年 / 45卷 / 10期
关键词：
indenyl; combustion; ab initio; B3LYP; 6-311G(d; p) level of theory; potential energy surface; PAH; REACTION-MECHANISM; MOLECULAR-OXYGEN; CYCLOPENTADIENYL;
D O I：
10.3103/S1068335618100019
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Ab initio calculations were performed to obtain local energy extrema, including an effect of reagents, intermediates, and reaction products on the potential energy surface for the C9H7+O-2 reaction, playing a significant role in oxidation of polycyclic aromatic hydrocarbons at combustion conditions. The final products, determined as a result of the calculations are styrenyl radical C8H7+CO2, ortho-vinyl phenyl radical C8H7+CO2 and 1-H-inden-1-one C9H6O+OH, which is predicted to be the prevailing reaction product.
引用
收藏
页码：291 / 294
页数：4
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