We have considered as a theoretical possibility the development of triple-bonded RInSbR molecules bearing suitable substituents (R). Calculations have demonstrated that the RInSbR molecules possessing smaller substituents (such as R = F, OH, CH₃, H, and SiH₃) cannot be stabilized. Only the triple-bonded R′InSbR′ molecules featuring sterically bulky groups (R′ = SiMe(SitBu₃)₂, SiiPrDis₂, Tbt (= C₆H₂-2,4,6-{CH(SiMe₃)₂}₃), and Ar* (= C₆H₃-2,6-(C₆H₂-2,4,6-i-Pr₃)₂)) are found to locate on the global minimum of the singlet potential energy surface and are thermodynamically stable. The valence-electron bonding model reveals that the bonding nature of R′InSbR′ can be represented as . Our computational investigations based on several theoretical methods (i.e., the charge decomposition analysis, the natural bond orbital analysis and the natural resonance theory) reveal that both the electronic and steric effects of bulkier substituent groups play important roles in making triple-bonded R′InSbR′ species synthetically accessible and isolable in a stable form.

中文翻译：

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可能的目标：具有高稳定性的三键合铟锑分子†

我们已考虑开发带有合适取代基（R）的三键RIn SbR分子作为理论上的可能性。计算表明，具有较小取代基（如R = F，OH，CH ₃，H和SiH ₃）的RIn SbR分子无法稳定。只有三键结合的R'In SbR'分子具有空间庞大的基团（R'= SiMe（Si t Bu ₃）₂，SiiPrDis ₂，Tbt（= C ₆ H ₂ -2,4,6- {CH（SiMe ₃）₂ } ₃）和Ar *（= C ₆ H ₃ -2,6-（C ₆发现H ₂ -2,4,6-i-Pr ₃）₂））位于单重态势能面的整体最小值上，并且在热力学上是稳定的。价电子键合模型表明，R'In SbR'的键合性质可以表示为。我们基于几种理论方法（即电荷分解分析，自然键轨道分析和自然共振理论）的计算研究表明，较大取代基的电子和空间效应在制造三键R'In时都起着重要作用。SbR'物种可通过合成途径获得，并且可以稳定形式分离。