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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cyclic Delocalization of the Oxygen Lone Pair Electrons in the Unusual Structures of Disilaoxiarne and 1,3-Cyclodisiloxane
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Cyclic Delocalization of the Oxygen Lone Pair Electrons in the Unusual Structures of Disilaoxiarne and 1,3-Cyclodisiloxane

机译：二硅氧磷和1,3-环二硅氧烷异常结构中氧孤对电子的循环离域化

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摘要

Significant interactions between the n orbitals of the oxygen lone pair electrons and the d-type polarization functions of the silicon atoms in disiloxane (1),disilaoxirane (2),and 1,3-cyclodisiloxane (3) were demonstrated by numericval evaluation of the bond interactions.The calculated Lewis index showed that the Si-O double bond model contributes more than the single bond and #pi#-complex models.The oxygen atoms tend to form dative #pi# bonds to the silicon atoms or be tetravalent.In the ring systems 2 and 3,the lone pair electrons delocalize in a cyclic manner by the interaction of the p orbital of the oxygen lone pair and the d functions of the Si atoms.The cyclic delocalization is responsible for the short Si-Si bond in 2 and the short nonbonded Si..lSi distance of 3.The elongation of the distance between the silicon atoms in the protonated and cation radical species of 2 and 3 was predicted from the cyclic delocalization and confirmed by ab initio molecular orbital calculations.
机译：通过对二硅氧烷（1），二硅氧杂环丙烷（2）和1,3-环二硅氧烷（3）中氧孤对电子的n个轨道与硅原子的d型极化函数之间的显着相互作用进行了证明，证明了这一点。计算出的Lewis指数表明，Si-O双键模型比单键模型和＃pi＃络合物模型贡献更大，氧原子倾向于与硅原子形成四价＃pi＃键或四价键。在环系统2和3中，孤对电子通过氧孤对的p轨道与Si原子的d函数的相互作用以循环方式离域。环离域是造成短Si-Si键的原因。 2和短的非键合Si..Si距离为3。质子化和阳离子自由基物种2和3中的硅原子之间的距离伸长是通过循环离域预测的，并由头算分子轨道计算得到了证实。

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