Sc_(3)C_(2)@C_(80)与[12]CPP纳米环之间非共价相互作用的理论研究  

Theoretical Exploration of Noncovalent Interactions Between Sc_(3)C_(2)@C_(80) and [12] Cycloparaphenylene Nanoring

作　　者：刘洋 李旺昌 张竹霞[2] 王芳[3] 杨文静 郭臻 崔鹏 LIU Yang;LI Wangchang;ZHANG Zhuxia;WANG Fang;YANG Wenjing;GUO Zhen;CUI Peng(Key Laboratory of Interface Science and Engineering in Advanced Materials,Taiyuan University of Technology,Taiyuan 030024,China;College of Chemistry,Taiyuan University of Technology,Taiyuan 030024,China;Key Laboratory of Magnetic Molecules and Magnetic Information Materials,Shanxi Normal University,Taiyuan 030031,China;College of Material Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,China;School of Information,Guizhou University of Finance and Economics,Guiyang 550025,China)

机构地区：[1]太原理工大学新材料界面科学与工程教育部重点实验室,太原030024 [2]太原理工大学化学学院,太原030024 [3]山西师范大学磁性分子与磁信息材料教育部重点实验室,太原030031 [4]太原理工大学材料科学与工程学院,太原030024 [5]贵州财经大学信息学院,贵阳550025

出　　处：《高等学校化学学报》2022年第11期136-144,共9页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:21963004,21903059);山西省自然科学基金(批准号:201901D111109,201901D211093);贵州省教育厅青年科技人才成长项目(批准号:QJH-KY-2017-142)资助。

摘　　要：金属富勒烯嵌套于纳米环内形成主客体系,二者产生的主客体作用可诱导内部金属团簇的取向,影响分子的电子结构等性质.本文基于密度泛函理论(DFT)计算,对碳纳米环[12]CPP(CPP=环苯撑,主体分子)与金属富勒烯Sc_(3)C_(2)@C_(80)(客体分子)形成的主客体配合物的结构和性质进行了研究.计算结果表明,在最稳定构型中,[12]CPP呈现椭圆形, Sc_(3)C_(2)@C_(80)与[12]CPP的质心不再重合. Sc_(3)C_(2)@C_(80)在[12]CPP内旋转对构型总体能量影响仅为13.51 kJ/mol.[12]CPP向Sc_(3)C_(2)@C_(80)转移了0.03 e,主客体分子之间存在弱相互作用.对二者相互作用的分析结果表明,色散作用在弱相互作用中占主导地位.The encapsulations of fullerenes by carbon-nanorings are of great interest because of their unique molecular structure and special properties.The host-guest interaction between them can induce the orientation of metal ions and change the molecular electronic structure.However,due to experimental difficulties,there are many opportunities for the computational efforts to deeply research the intrinsic features of π-π noncovalent interactions of the fullerene ■cycloparaphenylene(CPP)carbon-nanoring host-guest systems.Herein,the molecular carbon nanoring of[12]cycloparaphenylene was used to hoop the C-based metallofullerene Sc_(3)C_(2)@C_(80).The structures and properties of the host-guest complex were systematically characterized by density functional theory(DFT)calculations.It was found that[12]CPP is deformed because of the asymmetrical attraction of[12]CPP to Sc_(3)C_(2)@C_(80).The centroids of Sc_(3)C_(2)@C_(80) and[12]CPP no longer coincide.The results also showed that the influence of rotation of Sc_(3)C_(2)@C_(80) in[12]CPP on the overall energy of the configuration is only 13.51 kJ/mol.Moreover,charge population analysis shows that 0.03 electrons are transferred from[12]CPP to Sc_(3)C_(2)@C_(80) during the formation of Sc_(3)C_(2)@C_(80)■[12]CPP.Weak interactions between host-guest systems can be further partitioned with the help of energy decomposition analysis(EDA).EDA analysis shows that dispersion is dominant.These results provide theoretical support for the study of host-guest systems based on metallofullerenes.

关 键 词：金属富勒烯 碳纳米环 密度泛函理论 弱相互作用 

分 类 号：O641[理学—物理化学]