摘要
用ＩＮＤＯ系列方法研究Ｃ６０ＮＨ＾＋２的２种构型，一是ＮＨ＾＋２加在２个六元环之间的键上，为Ｃ２构型，另一个是ＮＨ＾＋２加在五元和六元环之间的键上，为Ｃｓ构型，计算表明，Ｃ６０ＮＨ＾＋２的稳定构型应是Ｃ２，且该Ｃ２Ｖ异构体有质子化的环乙亚胺结构（桥Ｃ１５－Ｃ３０为０．１５２０ｎｍ键序为０．９０９７），同时计算了Ｃ６０ＮＨ＾＋２２种构型的电子吸收光谱，讨论了其ＮＭＲ谱，属于理论预测性质。
The INDO series methods are used to study the two structures of C_(60)NH_2￣+ :one is C_( 2v) geometry with a bridging NH_2￣+ across the bond between two fused six-membered rings in C_(60); another is C_s geometry with a bridging CH_2 across the bond between a five- and a six membered rings. From the calculated results, including the total energy, LUMO-HOMO gap , the most stable isomer of C_(60)NH_2￣+ should be the C_(2v) geometry. Our calculations also find that this C_(2v) isomer has a protonated aziridine structure (bridging C_(15)-C_(30) bond length is 0. 1520 nm, bond-order is 0. 9097). The electronic spectra of two isomers of C_(60)NH_2￣+ have been calculated and their NMR spectra have been discussed. They are theoretical predic tions.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第5期786-790,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
吉林大学理论化学计算国家重点实验室
分子光谱与分子结构开放实验室资助
关键词
电子光谱
INDO
氨基
碳60
NMR谱
C_(60)NH_2￣+_(C_(2V)) , C_(60)NH_2￣+(C_S) , Electronic spectrum, INDO
