【摘 要】
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Main observation and conclusionrnBorane clusters and their derivatives have attracted extensive attention in inorganic chemistry due to their fascinating multi-
【机 构】
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Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials,School of Chemistry and Chemic
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Main observation and conclusionrnBorane clusters and their derivatives have attracted extensive attention in inorganic chemistry due to their fascinating multi-center bonding patterns and physicochemical properties.Here we report a systematic theoretical investigation on the geometry,electronic structur and chemical bonding of BnXn0/2-(n =4,6;X =H,F,Cl,Br,I,At,Ts) clusters,attempting to explore their bonding features,exceptional stability and the ligand effect.We find that the electronic structure and stability of BnXn0/2-clusters can be tuned by the size of the boron cage and electronegativity of the ligand.Fragment orbital energy matching and orbital overlap are of great im-portance to the covalency of the cluster.In addition to the ionic electrostatic interaction that dominates the bonding interaction and decreases as the ligand becomes heavier,multi-center bonding covalency determined by the orbital interaction increases accordingly,attributing to the reducing electronegativity.The σ-donations from the ligand to the boron cage as well as multi-center two-electron(nc-2e) bonding contribute to the σ aromaticity and superb stability.This work reveals the foremost factors that determine the struc-ture and stability of boron clusters,and provides insights into the nature of chemical bonding for species with boron cages and even bulk boron.
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