Mishima Kenji, Yamashita Koichi
Department of Chemical System Engineering, Graduate School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan.
ACS Omega. 2019 Jun 17;4(6):10396-10404. doi: 10.1021/acsomega.9b00012. eCollection 2019 Jun 30.
In this work, we have calculated several physical quantities related to two interacting semiconductor organic molecules to reveal the significance and the role of the side-chains. The molecular systems of our target are the geometry-optimized dimer systems: that consisting of two [6,6]-phenyl-C-butyric acid methyl ester molecules and that consisting of two peryline diimide-related molecules. The physical quantities shown in the present work are their relative molecular geometries, optimized energies, barycentric distances, angles between the two molecular planes, dipole moments, and electronic couplings. We have found that these physical quantities show quite different tendencies among the systems, which results from the absence/presence of the side-chains in these molecular species. It is emphasized that the presence of side-chains brings about the diversity of molecular characteristics in interacting molecules. This may point out the importance of side-chains in the various organic materials in general.
在这项工作中，我们计算了与两个相互作用的半导体有机分子相关的几个物理量，以揭示侧链的重要性和作用。我们的目标分子体系是几何优化的二聚体体系：由两个[6,6]-苯基-C-丁酸甲酯分子组成的体系以及由两个与苝二亚胺相关的分子组成的体系。本工作中展示的物理量包括它们的相对分子几何结构、优化能量、质心距离、两个分子平面之间的夹角、偶极矩和电子耦合。我们发现这些物理量在不同体系间呈现出 quite different tendencies，这是由于这些分子种类中侧链的有无导致的。需要强调的是，侧链的存在使得相互作用分子的分子特性具有多样性。这可能总体上指出了侧链在各种有机材料中的重要性。 （注：“quite different tendencies”这里不太明确准确意思，可能是“截然不同的趋势”之类的，原文表述稍显模糊）
