Benchmark Torsional Potentials of Building Blocks for Conjugated Materials: Bifuran, Bithiophene, and Biselenophene
Benchmark Torsional Potentials of Building Blocks for Conjugated Materials: Bifuran, Bithiophene, and Biselenophene
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DOI：
10.1021/ct5004725
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发表时间：
2014-09-01
影响因子：
5.5
通讯作者：
Wheeler, Steven E.
中科院分区：
文献类型：
--
作者：
Bloom, Jacob W. G.;Wheeler, Steven E.
π-共轭低聚物和聚合物的应用持续增长，并且低聚呋喃、低聚噻吩和低聚硒吩在有机电子材料的背景下显示出巨大的前景。对这些材料的性能至关重要的是保持沿着共轭主链的平面性。因此，已经有大量的工作建模的扭转行为的共轭有机材料的这些原型组件在气相和凝聚相。这种模拟通常依赖于经典的分子力学力场或密度泛函理论（DFT）势。不幸的是，有一个缺乏基准的质量，收敛的从头扭转电位bifuran，bithiophene，和biseleneurs对这些较低层次的理论方法可以校准。为了弥补这一不足，我们提出了高度准确的扭转电位为基础的焦点分析，这三个分子。这些潜力将使DFT泛函和经典分子力学力场的基准和参数化。在这里，我们提供了一个初步评估的性能的常见DFT功能和基组的组合，以确定方法，这些共轭系统的原型积木的扭转行为提供了强大的描述。
The utility of pi-conjugated oligomers and polymers continues to grow, and oligofurans, oligothiophenes, and oligoselenophenes have shown great promise in the context of organic electronic materials. Vital to the performance of these materials is the maintenance of planarity along the conjugated backbone. Consequently, there has been a great deal of work modeling the torsional behavior of these prototypical components of conjugated organic materials both in the gas and condensed phases. Such simulations generally rely on classical molecular mechanics force fields or density functional theory (DFT) potentials. Unfortunately, there is a lack of benchmark quality, converged ab initio torsional potentials for bifuran, bithiophene, and biselenophene against which these lower level theoretical methods can be calibrated. To remedy this absence, we present highly accurate torsional potentials for these three molecules based on focal point analyses. These potentials will enable the benchmarking and parametrization of DFT functionals and classical molecular mechanics force fields. Here, we provide an initial assessment of the performance of common DFT functional and basis set combinations, to identify methods that provide robust descriptions of the torsional behavior of these prototypical building blocks for conjugated systems.