Hou Xiufang, Ren Yuxin, Fu Feng
Laboratory of Analytical Technology and Detection, Shaanxi Key Laboratory of Chemical Reaction Engineering, College of Chemistry and Chemical Engineering, Yan'an University, Yan'an, Shaanxi, China.
J Mol Model. 2020 Sep 8;26(10):260. doi: 10.1007/s00894-020-04520-3.
On the basis of experimental and theoretical calculations conducted for cyclo C, we predicted two novel inorganic cyclo MN (M = B and Al) molecules. Because of the significant difference in electronegativity between M and N atoms, M-N bonds were ionic. Furthermore, the interaction of cyclo MN with cyclopropylpiperazine (CPPP) was investigated. In cyclo MN, each M atom could adsorb one CPPP molecule. The CPPP molecules exhibited a preference to remain outside cyclo MN molecules. Depending on the structural characteristics of CPPP molecules, the exciting part is that up to four CPPP molecules could be adsorbed on the exterior surface of cyclo MN. We calculated adsorption energies and analyzed the main structural parameters in the process. The research results indicated that adsorption on cyclo AlN was energetically more favorable than that on cyclo BN. The cyclo MN have considerable potential in the future. Graphical abstract.
基于对环C进行的实验和理论计算，我们预测了两种新型无机环MN（M = B和Al）分子。由于M和N原子之间电负性存在显著差异，M - N键为离子键。此外，还研究了环MN与环丙基哌嗪（CPPP）的相互作用。在环MN中，每个M原子可以吸附一个CPPP分子。CPPP分子倾向于留在环MN分子外部。根据CPPP分子的结构特征，令人兴奋的是，多达四个CPPP分子可以吸附在环MN的外表面。我们计算了吸附能并分析了该过程中的主要结构参数。研究结果表明，在环AlN上的吸附在能量上比在环BN上更有利。环MN在未来具有相当大的潜力。图形摘要。
