配位不饱和双核钌羰基化合物Ru2(CO)n(n=7,6)的DFT计算研究

DFT Studies on Unsaturated Ruthenium Carbonyls-heptacarbonyldiruthenium and Hexacarbonyldiruthenium

对配位不饱和双核钌羰基化合物Ru2(CO)n(n=7,6)在BP86/DZP++和MPW1PW91/DZP++理论水平下进行了量子化学理论计算研究,优化得到16个单态和三态异构体,并讨论其键的性质.得到的n=7,6基态分别是Cs和C2v构型的单态,均含有2个配位的桥羰基.对其离解能的计算表明,相对于断裂金属钌-钌键而生成2个配位不饱和单核羰基化合物都更容易失去一个羰基.

Sixteen structures for Ru2（CO）n（n=7,6）were found by density functional theory（DFT）at the level of BP86/DZP＋＋ and MPW1PW91/DZP＋＋.The bond properties of these structures were discussed.Both the global minimum for Ru2（CO）7 and Ru2（CO）6 are doubly carbonyl bridged singlet structures.The dissociation energies suggest the preference for CO dissociation over rupture of the ruthenium-ruthenium bond in Ru2（CO）7.The potential applications in catalysis of carbonyl reaction are expected for these compounds.