摘要
运用分子力学和半经验分子轨道AM1方法研究了环 [( -L -Phe1-D -Ala2 ) n- ]和环 [( -L -Phe1-D -MeN -Ala2 ) n- ](n =3～ 6)的结构 ,揭示了这类分子能够进行自装配过程的结构特征 。
The structure of cyclo[( - L - Phe(1) - D - Ala(2))(n) - ] and cycle - [( - L - Phe(1) - D - N-Me - Ala(2))(n) - ] (n = 3 similar to 6) were completely optimized by using molecular mechanics and semi - empirical molecular orbital method AM1. The structural characteristics of these molecules for self - assembly were revealed. The influences of the substituent and ring size on molecular structure and self - assembly process were discussed in detail. The computational results show that [( - L - Phe(1) - D - N-Me - Ala(2))(n) - ] (n = 3, 5,6) cannot form disklike conformations, and further predict that [( - L - Phe(1) - D - Ala(2))(n) - ] (n = 3,5, 6) can constitute nanotubes in addition to [( - L - Phe(1) - D - Ala(2))(n) - ].
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2001年第1期62-66,共5页
Acta Chimica Sinica
基金
国家自然科学基金 ( 2 9992 5 90 -1)
高等学校骨干教师基金资助项目
教育部回国人员基金资助项目
