Is the T-shaped toluene dimer a stable intermolecular complex?
Is the T-shaped toluene dimer a stable intermolecular complex?
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DOI：
10.1021/jp0137975
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发表时间：
2002-03-28
影响因子：
2.9
通讯作者：
Schettino, V
中科院分区：
文献类型：
--
作者：
Gervasio, FL;Chelli, R;Schettino, V
通过分子力学和从头计算，我们证明了甲苯二聚体可以呈现两种不同的最小能量结构。这两种排列都是堆叠的，甲基相互平行和反平行。尽管我们的发现与目前认为最小能量结构是T形的观点不一致，但它们似乎与现有的关于喷射冷却甲苯的实验一致。
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.