Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another
Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another
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Pnicogen 和 Tetrel 键的相对强度及其相互影响
DOI：
10.1021/acs.jpca.1c01211
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Scheiner, Steve
中科院分区：
文献类型：
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作者：
Scheiner, Steve
通过DFT计算评估TR 3 Zr 2的T和Z原子与NH3进行非共价相互作用的能力，其中T原子是指C、Si和Ge; Z = As、Sb和P;取代基R = H和F。在大多数情况下，四元键（TB）比磷属元素键（ZB）更强且更短。如果F取代基位于Z上，H取代基位于T原子上，则这两个键强度可以相等，或者优先转移到ZB。采用C作为T原子会导致非常弱的TB，而ZB在能量上明显有利。TB和ZB的同时形成削弱了两者，特别是后者，但两个键都完好无损。亚基的几何和光谱扰动反映了两种类型的非共价键。
The ability of the T and Z atoms of TR3ZR2to engage in a noncovalent interaction with NH3is assessed by DFT calculations, where the T atom refers to C, Si, and Ge; Z = As, Sb, and P; and substituents R = H and F. In most instances, the tetrel bond (TB) is both stronger and shorter than the pnicogen bond (ZB). These two bond strengths can be equalized, or preference shifted to the ZB, if F substituents are placed on the Z and H on the T atoms. Employing C as the T atom results in a very weak TB, with the ZB clearly favored energetically. The simultaneous formation of both TB and ZB weakens both, particularly the latter, but both bonds survive intact. Geometric and spectroscopic perturbations of the subunits reflect the two types of noncovalent bonds.