A Theoretical Study of the Reaction of GeH_2 with CO_2 and the Dissociation Paths of the Reaction Products

Suk Ping So; Wai-Kee Li

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A Theoretical Study of the Reaction of GeH_2 with CO_2 and the Dissociation Paths of the Reaction Products

机译：GeH_2与CO_2反应及反应产物离解路径的理论研究

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The energy profiles for the reaction between GeH_2 and CO_2 have been studied by the G2+ method, which is a modified Gaussian-2 model of theory. It is found that this reaction first yields loosely bound isomeric H_2Ge···OCO complexes 1 and 2. These complexes can then undergo reactions leading to products H_2GeO + CO (reaction 1) or GeO + H_2CO (reaction 2). The G2+ results suggest that reaction 1 is more likely to take place. In addition, the dissociation of 1/2 should proceed via two intermediates, instead of the direct cleavage of a CO bond. The results reported here are also compared with the theoretical and experimental data of the analogous reaction between SiH_2 and CO_2.

机译：通过G2 +方法研究了GeH_2和CO_2之间反应的能量分布，该方法是改进的高斯2理论模型。发现该反应首先产生松散结合的异构体H_2Ge··OCO配合物1和2。然后，这些配合物可以进行反应，生成产物H_2GeO + CO（反应1）或GeO + H_2CO（反应2）。 G2 +结果表明反应1更有可能发生。此外，1/2的解离应通过两个中间体进行，而不是直接裂解CO键。此处报道的结果也与SiH_2和CO_2之间类似反应的理论和实验数据进行了比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第18期|共6页
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Suk Ping So; Wai-Kee Li;
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A Theoretical Study of the Reaction of GeH_2 with CO_2 and the Dissociation Paths of the Reaction Products

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