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High-symmetry cage-like molecule N20(C2B2)30: computational insight into its bonding and reactivity
Miaorun Zhang1, Lin Zhang1, Zexing Cao1
1State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, People's Republic of China. yizhao@xmu.edu.cn.
Abstract:
On the basis of density functional theory (DFT) calculations and AIMD simulations, a novel Ih-symmetry cage-like molecule N20(C2B2)30 is constructed and characterized computationally. It is found that N20(C2B2)30 is structurally similar to fullerene C20, but it has high thermodynamic and kinetic stability. The designed N20(C2B2)30 exhibits strong chemical reactivities, including reactivities for the Diels-Alder reaction with butadiene (C4H6) and cyclopentadiene (C5H6), as well as for the [3+2] addition reaction with diazomethane (N2CH2). In addition, the presence of the boron site and the inverted CC bond with the charge-shift (CS) bonding in N20(C2B2)30 make it quite active not only for cycloaddition reactions but also for capture of small molecules (e.g. H2, CO, NO, and NO2). Once N20(C2B2)30 complexes with a transition metal (TM) ion, the resultant complexes (TM)N20(C2B2)30+ (TM = Cu, Ag, and Au) can bind inactive CO2 and N2O at the TM site. Furthermore, AuN20(C2B2)30+ is able to effectively separate CO2 and N2O. Owing to its unique porous structure and reactivity as well as high stability, N20(C2B2)30 may further enrich the diversity of a highly symmetrical molecular family.
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