Electron density based characterization of π bonds in planar molecules

Azami S.M.

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Electron density based characterization of π bonds in planar molecules

机译：基于电子密度的平面分子中π键的表征

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A new method has been developed to detect and analyze molecular π systems. The concept of bonding critical point is generalized to electronic π systems, and it is shown how a π bond can be characterized via the corresponding bond critical point (BCP) in planar molecules. In this context, charge density and its Laplacian at the BCP(π) of a strongly delocalized π system can be distinguished from that of a localized one. The presented formalism is applied to three types of nanoconductors as conjugated polyenes, which revealed the alternative pattern of the double bonds. Also, several cyclic conjugated molecules are considered to explore their π electronic structure and aromaticity.

机译：已经开发出一种检测和分析分子π系统的新方法。键临界点的概念已推广到电子π系统，并显示了如何通过平面分子中相应的键临界点（BCP）来表征π键。在这种情况下，可以将强离域π系统的BCP（π）处的电荷密度及其拉普拉斯算子与局域π系统的电荷密度及其拉普拉斯算子区分开。提出的形式主义适用于共轭多烯的三种类型的纳米导体，这揭示了双键的替代模式。另外，考虑了几种环状共轭分子以探索其π电子结构和芳香性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第43期|共4页
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Azami S.M.;
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1. Electron density based characterization of π bonds in planar molecules [J] . Azami S.M. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第43期

机译：基于电子密度的平面分子中π键的表征
2. Electron density, exchange-correlation density, and bond characterization from the perspective of the valence-bond theory. II. Numerical results - art. no. 214104 [J] . Rincon L, Alvarellos JE, Almeida R The Journal of Chemical Physics . 2005,第21期

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3. Electron density,exchange-correlation density,and bond characterization from the perspective of the valence-bond theory.II.Numerical results [J] . Luis Rincon, J.E.Alvarellos, Rafael Almeida The Journal of Chemical Physics . 2005,第21期

机译：价键理论视角下的电子密度，交换相关密度和键的表征.II。数值结果
4. An Electron Density Study of the Characterization of Extended Weak Bonding in DNA: B-Stacking (Base-Base), Base-Backbone, and Backbone-Backbone Interactions [C] . Cherif F. Matta, Norberto Castillo, Russell J. Boyd Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B . 2005

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Electron density based characterization of π bonds in planar molecules

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