在无限螺旋链中对电子定位和移位的影响 [X(CH3) 2]∞ (X = Si,Ge,Sn和Pb)
Milena Jovanovic1,2, Josef Michl1,2
1Department of Chemistry , University of Colorado , Boulder , Colorado 80309-0215 , United States.
Journal of the American Chemical Society
|July 16, 2019
概括
在和聚合物螺旋中对电子移位有显著影响. 脊柱二面角通过控制西格玛结合和超结合来决定导电性,从而影响有效孔质量.
科学领域:
- 材料科学
- 计算化学
- 聚合物化学
背景情况:
- 聚合物中的电子移位对于其电子性质至关重要.
- 在聚合物科学中,了解形状-结构-特性关系是关键.
研究的目的:
- 提供一种直观的解释,说明构造如何影响和正规螺旋体中的电子移位.
- 使用有效孔质量量量化转移的程度,并将其与链条长度相关联.
主要方法:
- 使用梯子C模型进行直观的解释.
- 进行密度函数理论 (DFT) 计算以确认.
- 分析了有效的洞质量作为移位的衡量标准.
主要成果:
- 形状 (脊柱二面角) 决定了电子的移位.
- 有效的孔质量从接近零到无限随着形状而变化.
- 根据西格玛结合和西格玛超结合的相互作用确定了三种移位模式.
结论:
- 这项研究为理解和聚合物螺旋体中的电子移位提供了一个明确的模型.
- 符合性控制提供了调整这些材料电子性能的途径.
- 对多环电子系统的类比突出了电子移位的基本原理.
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