Is the T-shaped toluene dimer a stable intermolecular complex?

被引：39

作者：

Gervasio, FL

Chelli, R

Procacci, P

Schettino, V

机构：

[1] Univ Florence, Dipartimento Chim, I-50019 Sesto Fiorentino, Italy

[2] LENS, I-50019 Sesto Fiorentino, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 12期

关键词：

D O I：

10.1021/jp0137975

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：

By means of molecular mechanics and ab initio calculations, we show that toluene dimer can assume two different minimum energy structures. Both these arrangements are stacked with the methyl groups being parallel and anti-parallel to each other. Although our findings do not agree with the current opinion that one minimum energy structure is T-shaped, they appear to be consistent with available experiments on jet-cooled toluene.

引用

页码：2945 / 2948

页数：4

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