Borini Stefano, Limacher Peter A, Lüthi Hans Peter
Laboratory of Physical Chemistry, ETH Zürich, Wolfgang-Pauli-Strasse 10, 8093 Zürich, Switzerland.
J Chem Phys. 2009 Sep 28;131(12):124105. doi: 10.1063/1.3216825.
In this paper we perform a systematic investigation on all-trans polyacetylene chains of different lengths, end-capped with moieties of different donor or acceptor natures and different strengths, to infer useful structure/property relationship rules and behavioral patterns. The values for bond length alternation (BLA), longitudinal polarizability, and first and second hyperpolarizabilities have been computed with the Coulomb-attenuating density function (CAM-B3LYP), using response theory. A comparison of the relative effect that each end-capping combination contributes to BLA, linear, and nonlinear optical coefficients has been performed. This results in useful insights and general rules to ad hoc tailoring the molecular response for a specific characteristic.
在本文中，我们对不同长度的全反式聚乙炔链进行了系统研究，这些链的末端被具有不同供体或受体性质及不同强度的基团所封端，以推断有用的结构/性质关系规则和行为模式。使用响应理论，通过库仑衰减密度函数（CAM-B3LYP）计算了键长交替（BLA）、纵向极化率以及第一和第二超极化率的值。对每种封端组合对BLA、线性和非线性光学系数的相对贡献进行了比较。这为针对特定特性专门定制分子响应提供了有用的见解和通用规则。
