School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram (IISER-TVM), Maruthamala P. O., Vithura, Thiruvananthapuram, Kerala, 695551, India.
Chemistry. 2018 Jun 18;24(34):8679-8685. doi: 10.1002/chem.201800875. Epub 2018 May 22.
The introduction of the trialkylsilylethynyl group to the acene core is known to predominantly transform the herringbone structure of pentacene to a slip-stacked packing. However, herein, the occurrence of an unforeseen polymorph of 6,13-bis(trimethylsilylethynyl)pentacene (TMS-pentacene), with an atypical γ-herringbone packing arrangement, is reported. Intermolecular noncovalent interactions in the γ-herringbone polymorph are determined from Hirshfeld surface and quantum theory of atoms-in-molecules (QTAIM) analyses. Furthermore, a comparative truncated symmetry-adapted perturbation theory (SAPT(0)) energy decomposition analysis discloses the role of exchange repulsions that govern molecular packing in the γ-herringbone polymorph. Moreover, the computationally predicted electronic coupling and anisotropic mobility reveal the possibility of enhanced hole transport (μ =3.7 cm V s ) in the γ-herringbone polymorph, in contrast to the reported polymorph with a hole mobility of μ =0.1 cm V s .
三烷基硅基乙炔基的引入被认为主要将并五苯的鱼骨状结构转变为滑移堆积。然而，本文报道了 6,13-双（三甲基硅基乙炔基）并五苯（TMS-并五苯）的一种意想不到的新多晶型体，具有非典型的γ-鱼骨状堆积排列。γ-鱼骨状多晶型体中的分子间非共价相互作用是通过 Hirshfeld 表面和原子在分子中的量子理论（QTAIM）分析确定的。此外，比较截断的对称自适应微扰理论（SAPT(0)）能量分解分析揭示了交换排斥在γ-鱼骨状多晶型体中控制分子堆积的作用。此外，计算预测的电子耦合和各向异性迁移率表明，γ-鱼骨状多晶型体具有增强的空穴传输（μ=3.7cm 2 V 1 s ）的可能性，与报道的空穴迁移率为μ=0.1cm 2 V 1 s 的多晶型体形成对比。
