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
相关论文
共 50 条
  • [1] Potential Energy Surface for Oxidation of Indenyl C9H7
    A. R. Ghildina
    A. M. Mebel
    V. N. Azyazov
    Bulletin of the Lebedev Physics Institute, 2018, 45 : 291 - 294
  • [2] The mechanism and rate constants for oxidation of indenyl radical C9H7 with molecular oxygen O2: a theoretical study
    Ghildina, A. R.
    Porfiriev, D. P.
    Azyazov, V. N.
    Mebel, A. M.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (17) : 8915 - 8924
  • [3] Syntheses of indenyl lanthanide derivatives and the molecular structures of [(C9H7)2PrCl(THF)]2 and [(C9H7)3La(THF)]
    Shen, Q
    Qi, MH
    Song, SP
    Zhang, LL
    Lin, YH
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1997, 549 (1-2) : 95 - 100
  • [4] Scission of the Five-Membered Ring in 1-H-Inden-1-one C9H6O and Indenyl C9H7 in the Reactions with H and O Atoms
    Ghildina, A. R.
    Porfiriev, D. P.
    Azyazov, V. N.
    Mebel, A. M.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (27) : 5741 - 5752
  • [5] Gas-phase formation of the resonantly stabilized 1-indenyl (C9H7•) radical in the interstellar medium
    Yang, Zhenghai
    Galimova, Galiya R.
    He, Chao
    Goettl, Shane J.
    Paul, Dababrata
    Lu, Wenchao
    Ahmed, Musahid
    Mebel, Alexander M.
    Li, Xiaohu
    Kaiser, Ralf I.
    SCIENCE ADVANCES, 2023, 9 (36)
  • [6] THE FORMATION AND MOLECULAR-STRUCTURE OF [NA(THF)(6)][(ETA(5)-C9H7)(3)PR(MU-CL)PR(ETA(5)-C9H7)(3)]
    YE, ZW
    WANG, SW
    KONG, DY
    HUANG, XY
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1995, 491 (1-2) : 57 - 60
  • [7] Tris(indenyl)lanthanum(III) derivatives with two stereogenic centres: Crystal structures and solution NMR spectroscopy of the adducts [(C9H7)(3)La.L] with L=(R)-(+)-methyl-p-tolylsulphoxide and triphenylphosphinoxide
    Guan, JW
    Fischer, RD
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1997, 532 (1-2) : 147 - 157
  • [8] A DFT-based potential energy surface for the H7+ cluster
    Barragan, Patricia
    Prosmiti, Rita
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 113 (05) : 651 - 655
  • [9] A global potential energy surface for H3+
    Mizus, Irina I.
    Polyansky, Oleg L.
    McKemmish, Laura K.
    Tennyson, Jonathan
    Alijah, Alexander
    Zobov, Nikolai F.
    MOLECULAR PHYSICS, 2019, 117 (13) : 1663 - 1672
  • [10] Theoretical Studies of the Potential Energy Surface and Rovibrational Spectra for Kr-C2H2
    Bai Xu
    Han Chaoying
    Zhu Hua
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2019, 40 (08): : 1649 - 1654
12345