Mechanisms for polycyclic aromatic hydrocarbon (PAH) growth

被引：69

作者：

Bauschlicher, CW ^{[1
]}

Ricca, A ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 326卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00798-3

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：

We compute the barriers and heats of reaction for the conversion of benzene to naphthalene by acetylene additions using the B3LYP/4-31G approach. The Frenklach mechanism for adding a ring to a PAH molecule is compared with the Bittner-Howard acetylene addition mechanism. Both have low barriers, and the similarities and differences of the two mechanisms are discussed. A ring addition mechanism for cations is also studied, and it is found to have no barriers. (C) 2000 Published by Elsevier Science B.V.

引用

页码：283 / 287

页数：5

共 20 条

[1] INTERSTELLAR POLYCYCLIC AROMATIC-HYDROCARBONS - THE INFRARED-EMISSION BANDS, THE EXCITATION EMISSION MECHANISM, AND THE ASTROPHYSICAL IMPLICATIONS [J].