G_2(MP2) Investigation of Alane-[X(CH_3)_3]~- (X = C, Si, and Ge) and Alane-Y(CH_3)_3 (Y = N, P, and As) Interactions

Abderrahim Boutalib; Abdellah Jarid; Ignacio Nebot-Gil; Francisco Tomas

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G_2(MP2) Investigation of Alane-[X(CH_3)_3]~- (X = C, Si, and Ge) and Alane-Y(CH_3)_3 (Y = N, P, and As) Interactions

机译：G_2（MP2）研究Alane- [X（CH_3）_3]〜-（X = C，Si和Ge）和Alane-Y（CH_3）_3（Y = N，P和As）相互作用

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Alane-[X(CH_3)_3]~- (X = C, Si, and Ge) and alane-Y(CH_3)_3 (Y = N, P, and As) have been investigated as donor-acceptor complex types at the G2(MP2) level of theory. The results show that the anionic complexes are more stable than the neutral ones. They show also that this stability decreases when going from carbon to germanium for [H_3AlX(CH_3)_3]~- complexes and from nitrogen to arsenic for H_3AlY(CH_3)_3 complexes. The interaction diagrams prove that the evoution of complexation energy depends on the coordination mode. In fact, it is a result of two interaction types: interaction between "a_1" symmetry fragment molecular orbital (stabilizing) and interactions between "e" symmetry fragment molecular orbital (destabilizing). The NBO analysis suggests that there is no correlation between the charge transfer and the complexation energy. It also shows that the shortening of the X(Y)-C bond lengths, upon complexation, is due to the increasing "s" character of these bonds.

机译：研究了Alane- [X（CH_3）_3]〜-（X = C，Si和Ge）和Alane-Y（CH_3）_3（Y = N，P和As）作为施主-受主复合体类型。 G2（MP2）理论水平。结果表明，阴离子配合物比中性配合物更稳定。他们还表明，当[H_3AlX（CH_3）_3]-配合物从碳变为锗，而对于H_3AlY（CH_3）_3配合物从氮变为砷时，这种稳定性降低。相互作用图证明络合能量的流出取决于配位模式。实际上，这是两种相互作用类型的结果：“ a_1”对称片段分子轨道之间的相互作用（稳定）和“ e”对称片段分子轨道之间的相互作用（不稳定）。 NBO分析表明，电荷转移与络合能之间没有相关性。它还表明，在络合时，X（Y）-C键长度的缩短是由于这些键的“ s”特性增加所致。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第26期|共4页
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Abderrahim Boutalib; Abdellah Jarid; Ignacio Nebot-Gil; Francisco Tomas;
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中图分类物理化学（理论化学）、化学物理学;
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G_2(MP2) Investigation of Alane-[X(CH_3)_3]~- (X = C, Si, and Ge) and Alane-Y(CH_3)_3 (Y = N, P, and As) Interactions

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