顺-2双(苯并呋喃)[60]富勒烯衍生物与NO相互作用的密度泛函研究  

Density Functional Study on Interaction between Cis-2 Bis(benzofuro)[60]Fullerene Derivative and NO

作　　者：贾睿 杨秀荣 金波[2] 赵凤起[3] 徐抗震[1] JIA Rui;YANG Xiu-rong;JIN Bo;ZHAO Feng-qi;XU Kang-zhen(School of Chemical Engineering/Xi′an Key Laboratory of Special Energy Materials,Northwest University,Xi′an 710069,China;School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang Sichuan 621010,China;Science and Technology on Combustion and Explosion Laboratory,Xi′an Modern Chemistry Research Institute,Xi′an 710065,China)

机构地区：[1]西北大学化工学院/西安市特种能源材料重点实验室,陕西西安710069 [2]西南科技大学材料科学与工程学院,四川绵阳621010 [3]西安近代化学研究所燃烧与爆炸技术重点实验室,陕西西安710065

出　　处：《火炸药学报》2021年第5期602-609,共8页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金(No.21673178)。

摘　　要：为了考察[60]富勒烯衍生物的抗氧化性能,采用密度泛函理论计算方法,在6-311G(d,p)基组水平上研究了顺-2双(苯并呋喃)[60]富勒烯衍生物与NO之间的相互作用;对7种不同相互作用体系构型进行几何优化、能量计算、电子性质分析、Wiberg键级分析和独立梯度模型分析。结果表明,NO与顺-2双(苯并呋喃)[60]富勒烯衍生物相互作用的本质是由色散力主导的范德华弱相互作用;NO以物理形式吸附在顺-2双(苯并呋喃)[60]富勒烯衍生物表面和笼型结构内部,且以N原子端为主;结合能绝对值排序为VII′>IX′>II′>IV′>III′>I′>V′>VI′>VIII′,相比[60]富勒烯,顺-2双(苯并呋喃)[60]富勒烯衍生物与NO分子发生更强的物理吸附,[60]富勒烯的化学修饰显著提高了其抗氧化性能。In order to investigate the antioxidant properties of[60]fullerene derivatives,the interaction between cis-2 bis(benzofuro)[60]fullerene derivative and NO was studied at 6-311g(d,p)level using density functional theory calculation.The geometry optimization,energy calculation,electronic property analysis,Wiberg bond level analysis and independent gradient model analysis were carried out for seven different interaction systems,respectively.The results show that the nature of the interaction between NO and cis-2 bis(benzofuro)[60]fullerene derivative is van der Waals weak interaction dominated by dispersion force;NO is physically adsorbed on the surface and inside the cage structure of cis-2 bis(benzofuro)[60]fullerene derivative,and the adsorption is mainly N-terminal.The absolute value order of binding energy was VII′>IX′>II′>IV′>III′>I′>V′>VI′>VIII′.Compared with[60]fullerenes,cis-2 bis(benzofuro)[60]fullerene derivative has stronger physical adsorption with NO molecule,and the chemical modification of[60]fullerenes significantly improves its oxidation resistance.

关 键 词：量子化学 密度泛函理论 顺-2双(苯并呋喃)60富勒烯衍生物 NO 富勒烯衍生物 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641.3[理学—物理化学]