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Alkalized borazine: A simple recipe to design closed‐shell superalkalis
Author(s) -
Srivastava Ambrish Kumar,
Tiwari Sugriva Nath,
Misra Neeraj
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25507
Subject(s) - hypervalent molecule , borazine , alkali metal , chemistry , atom (system on chip) , ionization energy , ionization , ring (chemistry) , metal , crystallography , open shell , atomic physics , shell (structure) , computational chemistry , ion , materials science , organic chemistry , physics , reagent , boron nitride , computer science , embedded system , composite material
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 FLi 2 , OLi 3 , NLi 4 , etc. Herein, we study successive alkali metal substitution at H atoms in borazine (B 3 N 3 H 6 ). Our B3LYP and MP2 calculations demonstrate that the vertical ionization energy (VIE) of B 3 N 3 H 6‐ x Li x decreases with the increase in x for x = 1–6. For x ≥ 4, the VIE of B 3 N 3 H 6‐ x Li x 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 NICS zz value at the ring's center is reduced. We have also studied B 3 N 3 M 6 (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.