The phenyl plus phenyl reaction as pathway to benzynes: An experimental and theoretical study

被引：17

作者：

Duerrstein, Steffen H. ^{[1
]}

Olzmann, Matthias ^{[1
]}

Aguilera-Iparraguirre, Jorge ^{[2
]}

Barthel, Robert ^{[2
]}

Klopper, Wim ^{[2
]}

机构：

[1] Karlsruher Inst Technol, Abt Mol Phys Chem, Inst Phys Chem, D-76049 Karlsruhe, Germany

[2] Karlsruher Inst Technol, Abt Theoret Chem, Inst Phys Chem, D-76049 Karlsruhe, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 513卷 / 1-3期

关键词：

MULTIREFERENCE PERTURBATION-THEORY; POLYCYCLIC AROMATIC-HYDROCARBONS; THERMAL UNIMOLECULAR REACTIONS; BASIS-SETS; HIGH-PRESSURES; CHEM; PHYS; SHOCK-TUBE; DENSITY; ENERGY; THERMOCHEMISTRY;

D O I：

10.1016/j.cplett.2011.07.050

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The phenyl + phenyl reaction was studied in the temperature range 1230-1530 K at pressures around 1 bar in a shock tube with time-resolved mass-spectrometric detection. We found evidence for the displacement reaction C6H5 + C6H5 -> C6H6 + C6H4 to be important. To quantify the role of this reaction, the formation of ortho-, meta-and para-C6H4 in the singlet and triplet states was characterized by statistical rate theory based on high-level quantum-chemical calculations. Arrhenius parameters for use in kinetic modeling calculations are given. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：20 / 26

页数：7

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