International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
4 years ago

Alkalized borazine: A simple recipe to design closed-shell superalkalis

Alkalized borazine: A simple recipe to design closed-shell superalkalis
Sugriva Nath Tiwari, Ambrish Kumar Srivastava, Neeraj Misra
Superalkalis are hypervalent species, possessing smaller ionization energy (IE) than alkali metal. These species are typically designed by electronegative atoms with excess electropositive ligands. Typical examples include FLi2, OLi3, NLi4, etc. Herein, we study successive alkali metal substitution at H atoms in borazine (B3N3H6). Our B3LYP and MP2 calculations demonstrate that the vertical ionization energy (VIE) of B3N3H6-xLix decreases with the increase in x for x = 1–6. For x ≥ 4, the VIE of B3N3H6-xLix becomes lower than that of Li atom, thereby indicating their superalkali nature. More interestingly, all these species are planar with closed-shell structure such that the NICSzz value at the ring's center is reduced. We have also studied B3N3M6 (M = Li, Na, and K) species and found that the VIE is further reduced in case of Na and K substitutions. These findings should suggest a simple yet effective route to the design of species with lower ionization energies than alkali metal. Superalkalis are hypervalent species, possessing smaller ionization energy than alkali metal. The ionization energy of Alkalized borazines decreases with the increase in alkali substitution. Theoretical modelling shows that B3N3H6-xLix species behave as superalkalis for x ≥ 4. These novel superalkaline species are planar with closed-shell structure. Their ionization energy is further reduced with the use of Na and K substitution.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25507

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