Theoretical Study of closo-Borate Anions [BnHn]2? (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2? (n = 5–12). Several descriptors B–H interactions have been calculated. It found that values electron density total energy at bond critical point are most useful for investigation interactions. Using results from descriptor analysis, one may conclude orbital in increase with increasing boron cluster size. approaches to estimate atomic charges applied. Boron atoms apical positions more negative as compared equatorial positions. The mean hydrogen tend be positive Global local using conceptual functional theory (DFT) Based this theory, 5–9) can considered strong moderate electrophiles, while 10–12) marginal electrophiles. Fukui functions electrophilic attack correlate well anions. functions.