- 作者: Ming-Der Su and San-Yan Chu
- 中文摘要: The insertion of dimethylgermylene into the A-H bond of Ahn hydrides is calculated using the CCSD(T) method in comparsion with the density functional theory (B3LYP) with the 6-311G* basis set. The B3LYP values reproduce the CCSD(T) results very well. The present theoretical calculations suggest that (a) for germylene insertions there is a very clear trend toward lower activation barriers and more exothermic interactions on going from left to right along a given row, and (b) for the second-row hydrides, the insertion reactions are more exothermic than for the first-row hydrides, and the reaction barriers are lower.
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