摘要
用１，３－偶极环加成方法合成了含吡咯环Ｃ６０衍生物Ｃ６６ＮＨ１３，并以ＦＴＩＲ、ＵＶ－Ｖｉｓ、１ＨＮＭＲ和ＬＤ－ＴＯＦＭＳ进行表征．用ＡＭ１方法对两种可能的加成产物［６，６］和［６，５］异构体进行几何构型优化．结果表明，［６，６］异构体更稳定．以优化构型为基础，用ＩＮＤＯ／ＣＩ方法计算两种加成产物的ＵＶ谱，结果表明，［６，６］异构体的特征吸收与实验值一致．本文对这两种异构体的电子跃迁进行理论指认，并分析了光谱红移的原因．
Dipolar cycloaddition of azomethine ylide prepared via the reaction between lucine and aldehyde to C 60 gave rise to a new C 60 pyrrolidine derivative C 66 NH 13 . The molecular structure was identified and characterized by FTIR, UV Vis, 1H NMR, LD TOFMS and elementary analysis. Semiempirical method AM1 was employed to study the structures of the two possible isomers 6,6 and 6,5 isomers. The calculation results indicate that 6,6 isomer is more stable than 6,5 isomer, and both isomers have C 1 symmetry. The electronic spectra of both isomers were caculated based on the optimized geometries, and the calculated spectrum of 6,6 isomer is in good agreement with our experimental results, which also indicates that 6,6 isomer was obtained in our experiment. The reason for red shift of the spectra has also been discussed theoretically.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1998年第10期1623-1626,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
