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首页> 外文会议>International Conference on Computational Science and Its Applications >A Computational Study on the Insertion of N(~2D) into a C-H or C-C Bond: The Reactions of N(~2D) with Benzene and Toluene and Their Implications on the Chemistry of Titan
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A Computational Study on the Insertion of N(~2D) into a C-H or C-C Bond: The Reactions of N(~2D) with Benzene and Toluene and Their Implications on the Chemistry of Titan

机译：将N（〜2D）插入C-H或C-C键的计算研究：N（〜2D）与苯和甲苯的反应及其对泰坦化学的影响

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The reactions between nitrogen atoms in their first electronically excited state ~2D with benzene and toluene have been characterized by electronic structure calculations of the stationary points along the minimum energy path. We focused our attention, in particular, to the channels leading to the imidogen radical for the first reaction implying the insertion of nitrogen into a C-H bond and to the NCH_3 radical for the second reaction implying the insertion of nitrogen into a C-C bond. The minima along these reaction paths have been characterized using different ab initio methods in order to find a reasonable compromise between chemical accuracy and computational costs. Our results suggest that, while for geometry optimizations even relatively low level calculations are adequate, for energies higher level of calculations are necessary in order to obtain accurate quantitative results, in particular when strong correlation effects are present.
机译：通过沿最小能量路径的固定点的电子结构计算，其特征在于氮气和甲苯的第一电子激发态〜2D之间的氮原子之间的反应。特别地，我们将注意力集中于导致酰亚胺化的通道，其第一反应意味着将氮气插入C-H键和NCH_3的第二反应中的第二反应，这意味着氮气进入C-C键。已经使用不同的AB Initio方法表征了沿这些反应路径的最小值，以便在化学精度和计算成本之间找到合理的折衷。我们的研究结果表明，虽然对于几何优化甚至相对较低的水平计算是足够的，但对于能量较高的计算，以获得准确的定量结果，特别是当存在强的相关效果时。

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