Density functional theory investigation of decamethyldizincocene

Kress JW

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Density functional theory investigation of decamethyldizincocene

机译：十甲基二辛烯的密度泛函理论研究

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A density functional investigation into the structure and vibrational properties of the recently synthesized, novel, Zn(I)-containing species decamethyldizincocene has been performed. Our analysis is in agreement with the general structural properties of the experimental results. We have corroborated the experimental geometry as a true minimum on the global molecular energy surface, confirmed the experimental hypothesis that the Zn atoms are in a Zn(I) state, and provided a detailed analysis of the experimentally undefined Zn-dominant IR and Raman spectral bands of this unusual Zn(I) species.

机译：对最近合成的，新颖的，含Zn（I）的物种十甲基二辛烯的结构和振动性质进行了密度泛函研究。我们的分析与实验结果的一般结构性质一致。我们已经证实了实验几何结构是全局分子能量表面上的最小最小值，证实了实验假设Zn原子处于Zn（I）状态，并提供了对实验不确定的Zn为主的IR和拉曼光谱的详细分析这种不寻常的Zn（I）物种的带。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第34期|共7页
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Kress JW;
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1. Density functional theory investigation of decamethyldizincocene [J] . Kress JW The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第34期

机译：十甲基二辛烯的密度泛函理论研究
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Density functional theory investigation of decamethyldizincocene

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