Departament de Quimica Fisica i Inorganica, Universitat Rovira i Virgili Marcel·lí Domingo, s/n. 43007 Tarragona, Spain.
Phys Chem Chem Phys. 2011 Dec 7;13(45):20241-7. doi: 10.1039/c1cp22121c. Epub 2011 Oct 12.
Adducts resulting from the interaction between molecular oxygen and β-diketiminato-copper and nickel complexes have been recently described in the literature as peroxo and superoxo complexes, respectively. The nature of the interaction is analyzed by means of DDCI calculations and an orthogonal valence bond reading of the ground state wavefunction for each system. Our results reveal that there is not any substantial difference between these systems, both presenting a marked leading superoxo nature, which is in line with the fact that LCu-O(2) and LNi-O(2) adducts present similar O-O distances and quite close O-O stretching vibration modes.
最近的文献中描述了分子氧与β-二酮亚胺铜和镍配合物相互作用生成的加合物分别为过氧和超氧配合物。通过 DDCI 计算和对每个体系基态波函数的正交价键读法来分析相互作用的性质。我们的结果表明，这些体系之间没有实质性的区别，两者都呈现出明显的主导超氧性质，这与 LCu-O(2) 和 LNi-O(2) 加合物具有相似的 O-O 距离和非常接近的 O-O 伸缩振动模式的事实相符。
