A theoretical study on the stability difference of the borane
and carborane C2Bn−2Hn (5 ≤ n ≤ 7) clusters |
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| Authors: | Rongbao Liao Lanlan Chai Yun Zhu |
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| Affiliation: | The Chemistry Department, Fuyang Teachers College, People's Republic of China |
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| Abstract: | In order to study the electronic structure and structural stability of borane  and carborane C2Bn?2Hn (5 ≤ n ≤ 7) clusters, especially the stability difference between the borane  and carborane C2B3H5. The frontier orbital energy levels of the borane  and carborane C2Bn?2Hn (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 Egap(HOMO‐LUMO energy gap) of carborane C2Bn?2Hn (5 ≤ n ≤ 7) clusters than borane  (5 ≤ n ≤ 7) clusters originates from the more effective cap–ring orbital overlap of carborane C2Bn?2Hn (5 ≤ n ≤ 7) clusters than that of borane  (5 ≤ n ≤ 7) clusters; (2) the smallest Egap of the borane  results from the highest energy level of the ring symmetry‐adapted linear combination orbital of  cluster; and (3) the largest Egap of the carborane C2B3H5 is induced by the most effective cap–ring orbital interaction of C2B3H5 cluster. © 2014 Wiley Periodicals, Inc. |
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| Keywords: | borane carborane cluster molecular orbital stability |
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