一种基于 2-亚甲基-4,5-双（甲硫基）-1,3-二噻茂的新型扩展 N-甲基单吡咯并四硫富瓦烯。

School of Chemistry and Life Sciences, Changchun University of Technology, Changchun 130012, China.

State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China.

Molecules. 2014 Dec 4;19(12):20314-24. doi: 10.3390/molecules191220314.

The title compound was prepared via a cross-coupling reaction and its crystal structure has been determined. It crystallized in the triclinic space group P-1 with cell parameters: a = 8.552(2) Å, b = 11.310(2) Å, c = 16.150(3) Å, α = 109.55(3)°, β = 91.45(3)°, γ = 91.28(3)°, V = 1470.6(5) Å3, Z = 2 at 296 K. There is one molecule in the asymmetric unit. In the crystal structure, the neighboring molecules from dimers by weak intermolecular π···π interactions between the pyrrole and tetrathiafulvalene units. The dimers are further linked through C-H···π interactions to generate one-dimensional chains along the [100] direction. The arrangement of the molecules corresponds to an overlap between the HOMO and LUMO.

标题化合物是通过交叉偶联反应制备的，其晶体结构已经确定。它在三斜晶系空间群 P-1 中结晶，晶胞参数为：a = 8.552(2)Å, b = 11.310(2)Å, c = 16.150(3)Å, α = 109.55(3)°, β = 91.45(3)°, γ = 91.28(3)°, V = 1470.6(5)Å3, Z = 2，在 296 K 下。在不对称单元中有一个分子。在晶体结构中，相邻分子通过吡咯和四硫富瓦烯单元之间的弱分子间π···π相互作用形成二聚体。这些二聚体通过 C-H···π 相互作用进一步连接，沿着 [100] 方向生成一维链。分子的排列对应于 HOMO 和 LUMO 之间的重叠。