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借助于G03W程序包,对系列氨基羧酸分子的羰基铼配合物进行了结构优化,并对其中的相关能量、键长、键角、布局数等进行了研究.计算结果表明:各配合物相对于羰基铼中间体均具有一定的稳定性;配体分子结构中含有杂环或者较多数目杂原子时,有形成相对更稳定配合物的趋势;配体分子结构中应含有适宜的间隔体,否则需经较大的结构扭转或局部原子的拥挤方可形成相应配合物.
With the help of the G03W program package, the structural optimization of carbonyl rhenium complexes of series of aminocarboxylic acid molecules has been carried out, and the related energies, bond length, bond angles and number of layouts have been studied. The results show that: In the rhenium carbonyl rhenium intermediates have a certain stability; ligand molecular structure containing heterocyclic or a greater number of heteroatoms, the formation of a more stable complex tends to; ligand molecular structure should contain appropriate spacers, Otherwise, the larger structures need to be reversed or the local atoms should be crowded to form corresponding complexes.