A Comparative Study on Structure of [60] and [70] Fulleropyrrolidine Derivatives with N-Methyl

2018 International Conference on Construction, Aviation and Environmental Engineering

生态环境科学;生物科学

Cai, Yanhua^1

Chongqing Key Laboratory of Environmental Materials and Remediation Technologies, Chongqing University of Arts and Sciences, Yongchuan

402160, China^1

关键词: Comparative studies;    Delta E;    Fulleropyrrolidine derivatives;    Geometrical structure;    Pyrrolidines;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/233/4/042032/pdf
DOI  :  10.1088/1755-1315/233/4/042032

来源: IOP

【 摘 要 】

Density functional theory Dmol3 was employed to optimize a series of [60] and [70] fulleropyrrolidine derivatives. A comparative study showed that the difference of optimized geometrical structure between [60] and [70] fulleropyrrolidine derivatives with same substituent group was a little. The HOMO of fulleropyrrolidine derivatives with the same substituent group apart from C60-D and C70-D mainly focused on the same position, furthermore, the HOMO hardly focused on the pyrrolidine. However, the LUMO of all fulleropyrrolidine derivatives focused on the fullerene. Similarly, apart from C60-D and C70-D, the value of Δ E of [70] fulleropyrrolidine derivatives was larger than that of [60] fulleropyrrolidine derivatives.