Re(CO)_3(L)系列配合物的成键和结构  

Bonding and the structures of series of Re(Ⅰ)-tricarbonyl complexes

作　　者：宋宏涛[1] 魏洪源[1] 杨玉青[1] 楚士晋[1] 罗顺忠[1] 

机构地区：[1]中国工程物理研究院,四川绵阳621900

出　　处：《分子科学学报》2013年第1期51-57,共7页Journal of Molecular Science

基　　金：中国工程物理研究院核物理与化学研究所科技创新基金资助项目(2009CX02);国防基础科研计划资助项目(B1520110007)

摘　　要：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.The program of G03W was applied to investigate the bonding and the structures of Re（I）-tricarbonyl core complexes which were composed of Re（ I ）-tricarbonyl core and certain amino acid as ligands, and to estimate the stability and bonding of these complexes by comparison in detail. It was shown that the molecular minimal energy values of all of the complexes are lower than the value of fac[Re（CO）3 （OH2）3 ]＋ intermediate, and the similar phenomenon was also indicated by the calculated values of Re--C--O and C≡O, the main bond lengths and bond angles, the main dihedral and Mulliken charge of main atoms. The values of dipole moment of these complexes suggest most of them can be dissolved in water. The more heteroatoms or heterocycle group are contained in the ligands, the complexes are more stable. A proper space group is necessary, or else there will is much contortion of structure or crowd of regional atoms.

关 键 词：羰基铼 成键 结构 G03W 配合物 

分 类 号：O641[理学—物理化学]