A combined computational and interpretational DFT study is performed to investigate the regioselectivity of B₁₈ and B₃₀ leapfrog boron sheets upon reaction with XH₃-type electrophiles and nucleophiles (X = N, P, As, B, Al). The M062X, B3LYP, and B3LYP-D3 functionals are used combined with the 6–31+G(d,p) basis. The molecular electrostatic potential (MEP), Fukui functions, and the dual descriptor are employed to predict the local reactivity of B₁₈ and B₃₀. Our results reveal that both clusters are hard and prefer to react with hard bases and acids, such as NH₃ and BH₃. Further, these leapfrog B_6n clusters can play the role of catalysts as they break B–H and Al–H bonds of BH₃ and AlH₃ in s-BH₃–B_6n and s-AlH₃–B_6n complexes, respectively. Leapfrog B_6n–XH₃ complexes (X = B and Al) can be considered as an interaction between two electron-deficient systems. Therefore, the chemical reactivity between these systems cannot be interpreted in terms of the Hard–Soft–Acid–Base principle.

中文翻译：

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使用基于 DFT 的反应性指数理论研究 Leapfrog B18 和 B30 硼片在亲电和亲核反应中的区域选择性

进行了计算和解释相结合的 DFT 研究，以研究 B ₁₈和 B ₃₀蛙跳硼片在与 XH ₃型亲电子试剂和亲核试剂（X = N、P、As、B、Al）反应时的区域选择性。 M062X、B3LYP 和 B3LYP-D3 泛函与 6–31+G(d,p) 基础结合使用。分子静电势（MEP）、Fukui函数和对偶描述符被用来预测B ₁₈和B ₃₀的局部反应性。我们的结果表明，这两个簇都是硬的，并且更喜欢与硬碱和酸（例如 NH ₃和 BH ₃ ）反应。此外，这些跨越式B _6n簇可以发挥催化剂的作用，因为它们分别破坏s -BH ₃ -B _6n和s -AlH ₃ -B _{6 n}配合物中BH ₃和AlH ₃的B-H和Al-H键。 Leapfrog B _{6 n} –XH ₃配合物（X = B 和 Al）可以被视为两个缺电子系统之间的相互作用。因此，这些系统之间的化学反应性不能用硬-软-酸-碱原理来解释。