M（BO）$_{k+1}^-$阴离子：基于硼酰基配体的新型超卤素化合物
M(BO)$_{k+1}^-$ Anions: Novel Superhalogens Based on Boronyl Ligands
摘要：
超卤素化合物由于其独特的结构和有趣的应用，在过去的四十年里一直是一个吸引人的主题。为了寻找新的基于硼配体的超卤素化合物，我们采用高水平从头计算CCSD（T）和密度泛函B3 LYP方法，对M = Li，Na，K，Be，Mg，Ca，B，Al的M（BO）$_{k+1}^-$阴离子进行了研究，发现它们的结构为：（M = Li，Na，K）线形结构，（M = Be，Mg，Ca）三角平面结构，（M = B）四面体结构，这些阴离子在能量和热力学上对各种碎裂都是稳定的。它们的超卤素性质已经被确立，因为它们的垂直脱离能（VDE）比卤素高，在4.44-7.81 eV的范围内。在一定的k值下，M（BO）$_{k+1}^-$阴离子的稳定性和VDE随M分子尺寸的增大而减小，这是由于BO分子上的电荷离域减少所致.前线轨道能隙与VDE之间存在线性相关，相关系数R $^2$ = 0.93888。还注意到，由于较低的二聚化能量，BO配体可以优选地用作CN的无机类似物。我们相信，这些发现应该是有趣的研究人员在超原子化学以及硼化学工作。保留字：
英文摘要：
Superhalogens have been a subject of continuous attraction for the last four decades due to their unusual structures and interesting applications. In the quest for new superhalogens based on boronyl (BO) ligands, we investigate M(BO)$_{k+1}^-$ anions using high-level ab initio CCSD(T) and B3LYP density functional method for M = Li, Na, K, Be, Mg, Ca, B, and Al. Their structures are linear for M = Li, Na, K, trigonal planar M = Be, Mg, Ca, and tetrahedral for M = B, Al. These anions are energetically and thermodynamically stable against various fragmentations. Their superhalogen property has been established due to their higher vertical detachment energy (VDE) than halogen, being in the range 4.44-7.81 eV. For a given k, the stability and VDE of M(BO)$_{k+1}^-$ anions decrease with the increase in the size of M, which is due to a decrease in the charge delocalization on BO moieties. There exists a linear correlation between frontier orbitals energy gap and VDE with the coefficient, R$^2$ = 0.93888. It was also noticed that BO ligand, due to lower dimerization energy, can be preferably used as an inorganic analog of CN. We believe that these findings should be interesting for researchers working in superatomic chemistry as well as in boron chemistry. Keywords:
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