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

页码：291 / 294

页数：4

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