Cyraniak Adrianna, Faron Dawid, Freza Sylwia, Anusiewicz Iwona, Skurski Piotr
Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.
Front Chem. 2022 Apr 21;10:863408. doi: 10.3389/fchem.2022.863408. eCollection 2022.
Using DFT/(B3LYP/wB97XD/B2PLYPD) and OVGF electronic structure methods with flexible atomic orbital basis sets, we examined the series of polynuclear superhalogen anions matching the (BF(BN) F) formula (for = 1-10,13,18-20) containing alternately aligned boron and nitrogen central atoms decorated with fluorine ligands. It was found that the equilibrium structures of these anions correspond to fully extended chains (with each B and N central atom surrounded by four substituents arranged in a tetrahedral manner) and thus mimic the globally stable fully extended (all-) conformations of higher n-alkanes. The vertical electron detachment energies of the (BF(BN) F) anions were found to exceed 8 eV in all cases and gradually increase with the increasing number of . The approximate limiting value of vertical electron binding energy that could be achieved for such polynuclear superhalogen anions was estimated as equal to ca. 10.7 eV.
我们使用密度泛函理论（DFT）/（B3LYP/wB97XD/B2PLYPD）和OVGF电子结构方法，并结合灵活的原子轨道基组，研究了一系列符合（BF(BN)ₓF）通式（x = 1 - 10、13、18 - 20）的多核超卤素阴离子，这些阴离子含有交替排列的硼和氮中心原子，并由氟配体修饰。结果发现，这些阴离子的平衡结构对应于完全伸展的链（每个硼和氮中心原子被四个以四面体方式排列的取代基包围），因此模仿了更高碳数正构烷烃的全局稳定完全伸展（全反式）构象。结果发现，在所有情况下，（BF(BN)ₓF）阴离子的垂直电子脱离能均超过8电子伏特，并随着x的增加而逐渐增大。对于此类多核超卤素阴离子，估计可达到的垂直电子结合能的近似极限值约为10.7电子伏特。
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