摘要
通过紫外-可见吸收光谱研究了环状二卟啉与trans-2,trans-3,trans-4和e型4种吡咯烷二取代C60衍生物(bis-C60)异构体之间的弱相互作用。研究表明,吡咯烷取代基团的引入使富勒烯与二卟啉的结合常数按C60>单取代C60>二取代C60的顺序降低。4种bis-C60与二卟啉的结合常数变化顺序为trans-2>trans-3≈trans-4>e,表明2个取代基间的相对位置对二取代C60与环状二卟啉间作用有一定影响,分析认为主、客体分子间空间位阻效应的差异是导致这一变化的主要原因。以trans-3 bis-C60/二卟啉复合物为代表,通过密度泛函理论模拟了其几何结构和吸收光谱。
The interaction between cyclic porphyrin dimmer and four kinds of pyrrolidine di-functionalized C60 （b/s-C60） isomers, namely trans-2, trans-3, trans-4, and e, has been studied by UV-Visible absorption spectroscopy. The introduction of pyrrolidine ring weakens the interaction between porphyrin dimer and fullerene in the order of C60〉mono-functionalized C6o〉di-functionalized C6o. Four kinds of bisadduct isomers were compared with each other in their interaction with porphyrin dimer, with an order of trans-2〉 trans-3 ≈trans-4〉 e isomer, which is attributed to different steric hindrance caused by different substitution pattern. The density functional theory calculation on the interaction geometry and absorption spectra were performed for the trans-3 bis-C6o/cyclic porphyrin dimer complex.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2014年第5期1079-1086,共8页
Chinese Journal of Inorganic Chemistry
