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Unusually high stability of B12(BO)122- achieved by boronyl ligand manipulation: Theoretical investigation
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-03-09 , DOI: 10.1016/j.cplett.2018.03.015
Jiwon Moon , Heehyun Baek , Joonghan Kim

Density functional theory calculations of dodecaboronyldodecaborate (B12(BO)122−) were performed to examine its electronic properties. Formation of this dianion with unusually high stability was accomplished by substituting boronyl (BO) for H in a typical dianion, B12H122−. The binding energy of the second electron of the B12(BO)122− dianion was 5.89 eV (PBE0/def2-TZVP) and 5.96 eV (MN12-SX/def2-TZVP); this represents its stability and is the largest value reported to date. We clarify that the high stability of B12(BO)122− originates from the weak π orbital interaction character of the BO ligand. All calculated results clearly indicate the deficient π orbital interaction ability of BO.



中文翻译:

通过硼基配体操纵获得的异常高的B 12(BO)12 2-稳定性:理论研究

进行十二烷基硼酸十二硼酸酯(B 12(BO)12 2-)的密度泛函理论计算,以检查其电子性质。通过在典型的二价阴离子B 12 H 12 2-中用硼基(BO)取代H,可以形成具有异常高稳定性的二价阴离子。B 12(BO)12 2-二价阴离子的第二电子的结合能为5.89 eV(PBE0 / def2-TZVP)和5.96 eV(MN12-SX / def2-TZVP);这代表了其稳定性,是迄今为止报道的最大价值。我们澄清了B 12(BO)12 2−的高稳定性源于BO配体的弱π轨道相互作用特性。所有计算结果清楚地表明了BO的π轨道相互作用能力不足。

更新日期:2018-03-09
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