Intramolecular hypervalent interaction in the conjugate five-membered rings

Milov A.A.; Minyaev R.M.; Minkin V.I.

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Intramolecular hypervalent interaction in the conjugate five-membered rings

机译：共轭五元环中的分子内高价相互作用

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The intramolecular hypervalent interaction between the electron abundant atomic centers X and Y belonging to the IV-VI groups and second and fourth periods has been computationally studied on a model quasi-cyclic conjugate five-membered ring system 9 using the CCSD/6-311+G* and DFT B3LYP/6-311+G* methods. Electronic and structural factors affecting the strength and geometrical characteristics of the hypervalent X←Y interaction were analyzed based on the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. The donor-acceptor n _Y~(→σ)*XR interaction has been shown to be the central factor correlating all important properties of the studied hypervalently bonded compounds 9.

机译：已经使用CCSD / 6-311 +在模型准环共轭五元环系统9上对属于IV-VI基团的电子富集的原子中心X和Y与第二和第四周期之间的分子内高价相互作用进行了计算研究G *和DFT B3LYP / 6-311 + G *方法。基于分子中原子的量子理论（QTAIM）和自然键轨道（NBO）分析，分析了影响高价X←Y相互作用强度和几何特征的电子和结构因素。供体-受体n _Y〜（→σ）* XR相互作用已被证明是与研究的高价键化合物9的所有重要特性相关的中心因素。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第45期|共10页
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Milov A.A.; Minyaev R.M.; Minkin V.I.;
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1. Intramolecular hypervalent interaction in the conjugate five-membered rings [J] . Milov A.A., Minyaev R.M., Minkin V.I. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第45期

机译：共轭五元环中的分子内高价相互作用
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Intramolecular hypervalent interaction in the conjugate five-membered rings

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