螺旋烯
堆积
分子
化学物理
手性(物理)
共轭体系
有机电子学
Crystal(编程语言)
材料科学
纳米技术
化学
结晶学
聚合物
手征对称性
有机化学
物理
计算机科学
晶体管
量子力学
电压
Nambu–Jona Lasinio模型
程序设计语言
夸克
作者
J.A.R. Schmidt,Emma H. Wolpert,Grace M. Sparrow,Erin R. Johnson,Kim E. Jelfs
标识
DOI:10.1021/acs.cgd.3c00964
摘要
Chiral π-conjugated organic molecules hold potential for emerging technologies as they are capable of introducing novel functionalities into electronic devices owing to their strong chiroptical properties. However, capitalizing on chiral molecules for electronic devices is reliant on their molecular packing─a factor that impacts their charge-transport properties. The solid-state behavior of molecules is sensitive to subtle differences in molecular interactions, chirality, and shape, but these relationships are not fully understood. Here, we employ crystal structure prediction (CSP) as a tool to probe the lattice-energy landscape for a family of chiral organic molecules: [n]helicenes, where n ranges from 3 to 12. Our results show excellent agreement between the CSP landscapes and experimentally reported structures. By analyzing the packing motifs within the polymorph landscapes, we begin to develop an understanding of how helicene length affects the shape and π–π stacking interactions seen in the polymorphs. Furthermore, we propose how helicene length can be used as a tool to design new functional organic electronics.
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