C_(120)NH的电子光谱和结构的理论研究

Theoretical Studies on the Electronic Structure and Electronic Spectra of C 120 NH

用ＩＮＤＯ系列方法对双笼化合物Ｃ１２０ＮＨ进行了理论研究，并预测Ｃ１２０ＮＨ的形成缓解了Ｃ６０ＮＨ中亚胺基三元环处的角张力，从而较稳定；两碳笼直接键连使其相互间有较弱的相互作用，Ｎ仍具有较强的捕获质子能力，且有一定选择性；Ｃ１２０ＮＨ的电子光谱与母体Ｃ６０及Ｃ１２０Ｏ和Ｃ１２０ＣＨ２相似．

The double cage compound C 120 NH was studied by INDO series. The results suggested that the formation of C 120 NH reduce the angle constraint at the three membered ring of imino in C 60 NH, thereby, the C 120 NH is stable. The direct connection of the two C 60 cages rendered the two cages interact weakly each other. N atom also has a relatively strong capability of capturing the proton, and has somewhat selectivity. The spectra of C 120 NH was analogous to those of parent C 60 and its isoelectronic dimer C 120 O and C 120 CH 2.