Huckel-Lewis Projection Method: A "Weights Watcher" for Mesomeric Structures
Huckel-Lewis Projection Method: A "Weights Watcher" for Mesomeric Structures
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DOI：
10.1021/jp803813e
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发表时间：
2008-12-18
影响因子：
2.9
通讯作者：
Humbel, Stephane
中科院分区：
文献类型：
--
作者：
Carissan, Yannick;Hagebaum-Reignier, Denis;Humbel, Stephane
设计了一种从Huckel波函数中提取刘易斯结构系数和权值的新方法：Huckel-刘易斯投影（HL-P）。通过在重叠的刘易斯结构上投影来获得权重。这种直接的替代从头算方法的详细说明和使用的典型情况下，包括丙烯醛，烯丙基自由基，吡咯样系统，和imidazolylidene。定义了一个信任参数，并给出了一个用于检索最重要的刘易斯结构的指南。选择丁二烯和苯的象征性例子来说明这个参数的使用。
A new approach to extract the coefficients and weights of Lewis structures from the Huckel wave function is designed: Huckel-Lewis projection (HL-P). The weights are obtained by projection on overlapping Lewis structures. This straightforward alternative to ab initio approaches is detailed and used on typical cases, including acrolein, allyl radical, pyrrole-like systems, and imidazolylidene. A trust parameter is defined and shown as a guide to retrieve the most important Lewis structures. The emblematic examples of butadiene and benzene are chosen to illustrate the use of this parameter.