Symmetry numbers and statistical factors in self-assembly and. multivalency
Symmetry numbers and statistical factors in self-assembly and. multivalency
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DOI：
10.1021/jp0740705
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发表时间：
2007-10-25
影响因子：
3.3
通讯作者：
Hamacek, Josef
中科院分区：
文献类型：
--
作者：
Ercolani, Gianfranco;Piguet, Claude;Hamacek, Josef
评估自组装过程中的统计因素并不是一个确定的问题。作为对解决这一问题的贡献，本文对对称数法和直接计算法的推广作了批判性的重新审视。这两种方法产生了相同的结果，相对于其他不协调的方法，它们的作用相互加强，这些方法的结果无法独立检查。此外，直接计数法也是对称数方法有时提供的明显奇怪的结果的理论基础。因此，这两种方法是相辅相成的。对一些典型案例的讨论指出了涉及分子内键的组件的几何特征所起的作用的重要性和微妙之处。
Evaluation of statistical factors in self-assembly processes is not a firmly settled question. As a contribution to solve this problem, a critical re-examination of the symmetry number method and generalization of the direct count method are presented. The two approaches, producing the same results, mutually reinforce their role with respect to other discordant methods whose results cannot be independently checked. The direct count method moreover serves as a rationale for the apparently odd results the symmetry number method sometimes provides. The two methods thus turn out to be complementary to each other. Discussion of some exemplary cases points to the importance and subtlety of the role played by the geometrical features of assemblies involving intramolecular bonds.