A theoretical study on the stability difference of the borane BnHn2− and carborane C₂B_n−2H_n(5 ≤ n ≤ 7) clusters

Abstract

In order to study the electronic structure and structural stability of borane B n H 22 n and carborane C 2 B n22 H n (5 n 7) clusters, especially the stability difference between the borane B 5 H 22 5 and carborane C 2 B 3 H 5 . The frontier orbital energy levels of the borane B n H 22 n and carborane C 2 B n22 H n (5 n 7) clusters are calculated at CCSD(T)/aug-cc-pVXZ//B3LYP/def2-TZVPP level. The results are further analyzed by qualitative frontier orbital method based on the cap-ring interaction. The results reveal that: (1) the larger E gap (HOMO-LUMO energy gap) of carborane C 2 B n22 H n (5 n 7) clusters than borane B n H 22 n (5 n 7) clusters originates from the more effective cap-ring orbital overlap of carborane C 2 B n22 H n (5 n 7) clusters than that of borane B n H 22 n (5 n 7) clusters; (2) the smallest E gap of the borane B 5 H 22 5 results from the highest energy level of the ring symmetry-adapted linear combination orbital of B 5 H 22 5 cluster; and (3) the largest E gap of the carborane C 2 B 3 H 5 is induced by the most effective cap-ring orbital interaction of C 2 B 3 H 5 cluster.

The chemical bonding and spectral assignments of rhodium(III)-catalyzedcloso-dodecaborate complexes: Ab initio study

“…It is well-known that the boron hydrides (boranes) have attracted a lot of attention because of their potential applications in drug delivery, [1][2][3][4][5] photoredox catalysts, [6] and materials science, [7][8][9] especially for icosahedral [B 12 H 12 ] 22 (closo-dodecaborate) cluster with 12 identical B-H vertices, that provides the fascinating physicochemical properties serving as building blocks in such diverse areas.…”