摘要
用INDO系列方法研究C_(60)O的两种结构:一是桥氧加在2个六元环之间的键上为C_(2v),构型,另一个是桥氧加在1个五元环和1个六元环之间的键上为C_3构型。计算表明,从总能量、HOMO-LUMO能级差和光谱性质看,C_(60)O的稳定构型都应是C_(2v)构型,该C_(2v)异构体具有环氧结构(桥C_(15)—C_(30)键长为0.1518nm,键序为0.8744),其电子光谱计算结果与实验值较好地符合。
The INDO series methods are used to study the two structures of C60O: one is C2v, geometry with a bridging oxygen across the bond between two fused six-membered rings in C60; the othor is C, geometry with a bridging oxygen across the bond betweena five- and a six-membered rings. From the calculated results (including total energy, HOMO-LUMO gap and the spectral character), the most stable isomer of C60O should be the C2v geometry. Our calculations also showed that this C2v isomer has an epoxide-like structure (bridging C15 -C30 = 0. 1518 nm, bond-order= 0. 8744). The calculated results of electronic spectrum of the C2v geometry are in good accordance with experimental results.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第7期1088-1092,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
