Czapla Marcin, Ciepła Olimpia, Brzeski Jakub, Skurski Piotr
Laboratory of Quantum Chemistry, Department of Theoretical Chemistry, Faculty of Chemistry , University of Gdańsk , Wita Stwosza 63 , 80-308 Gdańsk , Poland.
J Phys Chem A. 2018 Nov 1;122(43):8539-8548. doi: 10.1021/acs.jpca.8b07514. Epub 2018 Oct 19.
The possible formation of the (AlF(HF) ) ( n = 1-8 and 12), (AsF(HF) ), and (SbF(HF) ) ( n = 1-6 and 12) anionic clusters of a superhalogen nature is predicted in the solutions of binary HF/AlF, HF/AsF, and HF/SbF Lewis-Brønsted superacids on the basis of ab initio calculations. Our results show that all systems investigated represent extremely strongly bound anions characterized by vertical electron detachment energies (VDEs) that significantly exceed 10 eV. The VDE values estimated for the (AlF(HF)), (AsF(HF)), and (SbF(HF)) systems are predicted to be 13.96, 14.03, and 14.03 eV, respectively, and are the largest vertical electron detachment energies reported in the literature thus far.
基于从头算计算，预测在二元HF/AlF、HF/AsF和HF/SbF路易斯-布朗斯特超强酸溶液中可能形成具有超卤素性质的(AlF(HF) )（n = 1 - 8和12）、(AsF(HF) )和(SbF(HF) )（n = 1 - 6和12）阴离子簇。我们的结果表明，所有研究的体系都代表极强结合的阴离子，其特征是垂直电子脱离能（VDE）显著超过10 eV。预计(AlF(HF))、(AsF(HF))和(SbF(HF))体系的VDE值分别为13.96、14.03和14.03 eV，是迄今为止文献中报道的最大垂直电子脱离能。
