Tinning the carbon: hydrostannanes strike back,Dalton Transactions

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Tinning the carbon: hydrostannanes strike back
Dalton Transactions ( IF 3.5 ) Pub Date : 2022-11-18 , DOI: 10.1039/d2dt03545f
Pavel Rublev ₁ , Nikolay V Tkachenko ₁ , Anton S Pozdeev ₁ , Alexander I Boldyrev ₁

Affiliation

Carbon possesses an important ability to be in a valence state of IV, which is essential for organic chemistry and all carbon-based life forms. In turn, tin is usually observed in the valence state of II, although it is a carbon group element. This creates an open question about the possibility of the existence of tin-based “organic” molecules. In this work, we investigate hydro-tin compounds Sn₂H_x (x = 1–6) and Sn₃H_y (y = 1–8) via DFT and ab initio quantum chemistry methods, studying their global minimum geometry, thermodynamic stability, and chemical bonding patterns. We show that hydrogen-saturated stoichiometries (Sn₂H₆ and Sn₃H₈) are exact analogs of hydrocarbons, while unsaturated stoichiometries are characterized by multi-center bonds, aromaticity, and different valence states of tin. In addition, a refined procedure of global geometry minimization based on simulated annealing and ab initio molecular dynamics is proposed.

中文翻译：

碳镀锡：氢锡反击

碳具有处于 IV 价态的重要能力，这对于有机化学和所有碳基生命形式都是必不可少的。反过来，锡通常以 II 的价态观察到，尽管它是碳族元素。这就产生了一个关于锡基“有机”分子存在可能性的悬而未决的问题。在这项工作中，我们通过DFT 和从头算量子化学方法研究氢化锡化合物 Sn ₂ H _x ( x = 1–6) 和 Sn ₃ H _y ( y = 1–8) ，研究它们的全局最小几何、热力学稳定性和化学键合模式。我们表明氢饱和化学计量（Sn₂ H₆和 Sn₃ H₈ ) 是碳氢化合物的精确类似物，而不饱和化学计量的特征在于多中心键、芳香性和锡的不同价态。此外，提出了一种基于模拟退火和从头算分子动力学的全局几何最小化的改进程序。

更新日期：2022-11-18

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