Mechanisms for the growth of polycyclic aromatic hydrocarbon (PAH) cations

被引：18

作者：

Bauschlicher, CW

Ricca, A

Rosi, M

机构：

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

[2] Univ Perugia, CNR, Ctr High Performance Comp Mol Sci, Dept Chem, I-06123 Perugia, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 355卷 / 1-2期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/S0009-2614(02)00202-6

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 barriers and heats of reaction for the conversion of benzene cation to naphthalene cation by acetylene additions using the B3LYP/6-31G* approach are reported. The barrierless path we previously reported, using the B3LYP/4-31G approach. is shown to be incorrect. New paths for the ring formation are shown to have low barriers. (C) 2002 Published by Elsevier Science B.V.

引用

页码：159 / 163

页数：5

共 13 条

[11] A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames [J].