摘要
运用INDO－UHF计算方法研究了CO（Ⅱ）Schiff碱的载氧特性，结果表明，Co（Ⅱ）与O2的作用是通过σ键组合，并具有较明显的反铁磁性耦合作用,论证了作为第五轴向配体在可逆载氧过程中的必要性，对比研究了Co－N2的相互作用.计算表明，CO（Ⅱ）的Schiff碱络合物可能作为氧氮分离的活性物质，从而具有一定的。
The character of Co(Ⅱ) Schiff base complex carrying O2 was studied by INDO-UHF method. The results showed that the interaction between Co(Ⅱ) and O2 was completed through σ bond, and the antiferro magnetic coupling was obvious. The ne cessity of fifth axial ligand in the reversible process of O2 carring was discussed. The interaction between Co(Ⅱ ) and N2 was also studied in comparasion with Co-O2. The cal culation showed that Co(Ⅱ) Schiff base have potential value for industrial application.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1994年第3期230-234,共5页
Acta Physico-Chimica Sinica
关键词
载氧载氮性
席夫碱
钴络合物
Co(Ⅱ) Schiff base complex, INDO-UHF program, Carrying O_2 property
