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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Heterolytic sigma Bond Cleavage on the Ge=O Bond of Germanone. An Insight into the Driving Force from Both Electronic and Dynamical Aspects
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Theoretical Study of the Heterolytic sigma Bond Cleavage on the Ge=O Bond of Germanone. An Insight into the Driving Force from Both Electronic and Dynamical Aspects

机译：锗酮Ge = o键的异解σ粘连的理论研究。 从电子和动态方面深入了解驱动力

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摘要

The mechanism of the a bond cleavage of H2O, NH3, Me2C=O, H-2, CH4, BH3, and SiH4 on the Ge=O bond of germanone is examined by means of both quantum mechanical (QM) and molecular dynamics (MD) methods. The QM calculations show that the a bonds of all the substrates are heterolytically broken on the very largely polarized Ge=O bond. Before the a bond cleavage, the substrate at first approach the Ge=O germanium in the cases of H2O, Me2C=O, and NH3, and in contrast, the Ge=O oxygen in the cases of H-2, CH4, BH3, and SiH4. For the cases of H2O, NH3, and Me2C=O, a cluster in which the substrate coordinates to the Ge exists before the a bond cleavage, and this coordination of the substrate plays an important role on the heterolytic a bond cleavage. The QM-MD simulations are also conducted for the case of H2O, and they show that the kinetic energy of the H-2 coordinated cluster especially concentrates on the coordinated H2O oxygen to strongly oscillate the coordinate bond between the H2O oxygen and the Ge. This oscillation further enlarges just before the O-H a bond cleavage, and the kinetic energy of this oscillation would be transmitted to the normal mode of the O-H bond breaking. Thus, the coordination and the vibration of the H2O oxygen was thought to be an important driving force of the heterolytic cleavage of the O-H a bond in both electronic and dynamical aspects.
机译：通过量子机械（QM）和分子动力学（MD）检查H 2 O，NH 3，ME2C = O，H-2，CH4，BH3和SIH4对Ge = O键合的锗酮键的机理（MD ） 方法。 QM计算表明，所有基板的键在非常极化的GE = O键上的异解。在粘合裂解之前，在H 2 O，Me2C = O和NH 3的情况下首先接受Ge = O锗，并相反，在H-2，CH4，BH3的情况下，GE = O氧，和sih4。对于H 2 O，NH 3和ME2C = O的情况，在粘合裂解之前存在其中基质坐标的簇，并且该基材的这种配位在异解粘合裂解上起重要作用。对于H2O的情况，也表明QM-MD模拟，并且他们表明H-2协调簇的动能尤其集中在协调的H2O氧气上，以强烈地振荡H2O氧和GE之间的坐标键。该振荡进一步扩大到O-H键裂解之前，并且该振荡的动能将被传递到O-H键断裂的正常模式。因此，H2O氧的协调和振动被认为是电子和动力学方面的O-H键的异解裂解的重要驱动力。

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