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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bond Strengthening by Deformation of Bond Angles
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Bond Strengthening by Deformation of Bond Angles

机译：通过结合角的变形加强结合

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摘要

Torsion potentials about the X-XH bond in homosubstituted primary carbenes (X = C) and silyenes (X = Si) have been investigated at the multireference averaged coupled pair functional (MRACPF) level of theory. For the triplet species, the potentials are quite flat, but large barriers of torsion have been observed for the singlet states of all carbenes and silylenes whose carbon or silicon atom adjacent to the divalent atom formes small bond angles with two of its further substitutents; other geometry parameters, even the bond angle at the divalent atom, proved to be of little or no importance. The said kind of deformation encourages the formation of a weak dative #pi#-like bond between the two X atoms, which by its 2-fold symmetry with respect to torsion about the bond axis is responsible for the observed two-minima torsion potential.
机译：已经在理论的多参考平均偶联对官能团（MRACPF）水平上研究了均取代的一级碳宾烯（X = C）和甲硅烷基（X = Si）中X-XH键的扭转势。对于三重态物种，其电势相当平坦，但是对于所有碳二烯和亚甲硅烷基的单峰态，已经观察到较大的扭转势垒，其碳原子或硅原子与二价原子相邻，与另外两个取代基形成小的键角。其他几何参数，甚至是二价原子上的键角，都被证明是无关紧要的。所述变形鼓励在两个X原子之间形成弱的定性＃pi＃状键，该键相对于围绕键轴的扭转具有2倍对称性，这是观察到的两个最小扭转势能的原因。

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