We have rationally designed and computationally verified 36 porous organic molecules (POMs), 3 types of novel 2D covalent organic frameworks (COFs) and one kind of metal–organic framework (MOF) based on the B-heterocyclic carbene (BHC) building blocks associated with –C≡C– and Ag–C≡C–Ag linkers. The topologies of the POMs are notably different from those previously reported. More interestingly, the hexagon channels of POMs are almost regular hexagons though the edges of the hexagon channels are not exactly the same. Among POMs, those with apertures of 7.2, 11.5 and 16.1 Å are predicted to be stable. The infinite lattices of POMs result in 3 types of 2D COFs (COF-BHC-n, n = 1–3), whose symmetry is approximately hexagonal. The first electron spectra of the 36 POMs calculated with the TD-B3LYP/6-31G** method range from 325.0 to 482.0 nm and strongly depend on the structures and sizes. Thus, the proposed POMs might be potential optical materials due to the wide range of spectra. Further, one of the POMs (POM-25) can be used as polydentate ligands to form 1D layered complexes (C1–C3) with Ag–C≡C–Ag linkers. The infinite lattices of C1–C3 result in a kind of 1D MOF (MOF-BHC-1). Analyzing the lengths in C1–C3 and MOF-BHC-1, as well as the Wiberg bond indices (WBIs) in C1–C3, we found that MOF-BHC-1 contains plenty of planar tetracoordinate carbons (ptCs). Thus, we have introduced ptCs into the field of MOFs and developed a method for obtaining MOFs with new topologies from POMs.

中文翻译：

---

基于B杂环卡宾的多孔有机分子（POM）的合理设计

我们已经合理设计和计算验证了36种多孔有机分子（POM），3种新型2D共价有机骨架（COF）和一种基于B-杂环卡宾（BHC）构建基团的金属-有机骨架（MOF）带有–C≡C–和Ag–C≡C–Ag连接子。POM的拓扑与先前报道的拓扑显着不同。更有趣的是，尽管六边形通道的边缘并不完全相同，但POM的六边形通道几乎是正六边形。在POM中，孔径为7.2、11.5和16.1Å的POM预计是稳定的。POM的无限晶格导致3种2D COF（COF-BHC- n，n= 1-3），其对称性大约为六边形。用TD-B3LYP / 6-31G **方法计算的36个POM的第一电子光谱范围为325.0至482.0 nm，并强烈取决于结构和尺寸。因此，由于光谱范围广，提出的POM可能是潜在的光学材料。此外，一种POM（POM-25）可以用作多齿配体，与Ag-C≡C-Ag连接基形成一维分层复合物（C1 - C3）。C1 - C3的无穷晶格导致一种一维MOF（MOF-BHC-1）。分析所述长度C1 - C3和MOF-BHC-1，以及在维贝格债券指数（的WBIs）C1 - C3，我们发现MOF-BHC-1含有大量的平面四配位碳（ptCs）。因此，我们将ptC引入了MOF领域，并开发了一种从POM获得具有新拓扑的MOF的方法。