摘要
利用密度泛函方法对吖啶橙和亚甲基蓝与主体葫芦脲[7]分子作用的内、外包结物结构进行了理论计算.亚甲基蓝与葫芦脲[7]的内包结构型最稳定,吖啶橙与葫芦脲[7]的内、外包结构型的热稳定性相当.在相同的理论水平上利用时间相关的密度泛函方法计算了客体分子及其各构型包结物的激发态性质预测相应的吸收光谱.比较了客体分子的跃迁轨道组成及其性质的变化,预测葫芦脲[7]的包结作用对吖啶橙和亚甲基蓝分子的轨道能级和电子跃迁性质使其吸收光谱性质的影响.
The possible configurations of methylene blue and acridine orange exterior and interior inclu- sion compounds with cucurbit[7]uril have been predicted theoretically by DFT method. The interior inclusion compound is more stable than the exterior one of methylene blue, while the interior and ex- terior inclusion compunds of acridine orange with cucurbit[7]uril have a quite comparable stability. TD-DFT method has been conducted to calculate the excited state properties of the inclusion compounds as well as the corresponding guest molecules at the same theoretical level, and the absorption spectra have been estimated as well. The comprehensive comparison and analyses have been made of the excitation orbitals and the components as well as the relative excitation properties among the guest and the inclusion molecules to predict the essential elements such as the orbitals energy level and excitation properties to impact on the spec- troscopic properties upon the inclusion interaction with cucurbit[7]uril.
出处
《分子科学学报》
CAS
CSCD
北大核心
2013年第3期251-258,共8页
Journal of Molecular Science
基金
安徽省教育厅重点基金项目(KJ2010A143)
安徽省自然科学基金资助项目(1208085MB29)
关键词
包结物
葫芦脲[7]
亚甲基蓝
吖啶橙
吸收光谱
inclusion compound
cucurbit[7]uril
methylene blue
acridine orange
absorption spectrum
