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引用本文格式: Li Ya-Sha,Zhou Xiao,Xie Yun-Long,Liu Guo-Cheng. Studies on the Fukui function and electronegativity of c-C4F8 and C3F7CN under the external electric field [J]. J. At. Mol. Phys., 2019, 36: 722 (in Chinese) [李亚莎,周筱,谢云龙,刘国成. 外电场下c-C4F8和C3F7CN分子福井函数与电负性研究 [J]. 原子与分子物理学报, 2019, 36: 722]
 
外电场下c-C4F8和C3F7CN分子福井函数与电负性研究
Studies on the Fukui function and electronegativity of c-C4F8 and C3F7CN under the external electric field
摘要点击 289  全文点击 96  投稿时间:2018-09-29  修订日期:2018-10-29
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DOI编号   
中文关键词   c-C4F8  C3F7CN  福井函数  简缩福井函数  电负性  密度泛函理论
英文关键词   c-C4F8  C3F7CN  Fukui function  Condensed Fukui function  Electronegativity  Density functional theory
基金项目   国家自然科学基金
作者单位E-mail
李亚莎 三峡大学电气与新能源学院 liyasha@ctgu.edu.cn 
周筱 三峡大学电气与新能源学院 136279241@qq.com 
谢云龙 三峡大学电气与新能源学院 294678258@qq.com 
刘国成 三峡大学电气与新能源学院 770706723@qq.com 
中文摘要
    为了量化研究外电场对c-C4F8和C3F7CN气体化学稳定性和灭弧性能的影响,采用密度泛函B3LYP方法在6-311G*基组水平上计算了其福井函数、简缩福井函数和电负性.结果表明:c-C4F8内亲电、亲核反应位点均在F原子上,随着电场在-0.03a.u.至0.03a.u.范围内变化,碳环上关于电场方向对称的两组F原子的简缩福井函数变化一致,位于电场方向的两组F原子的简缩福井函数变化呈现互逆性;c-C4F8的电负性随着电场绝对值的增大而增强.C3F7CN内亲电、亲核反应位点均为5N、4C、12F,随着电场变化,5N、4C亲电反应活性增强,亲核反应活性减弱,12F亲电反应活性减弱,亲核反应活性增强;相比c-C4F8,C3F7CN电负性受电场大小和方向的影响,随着电场的变化而逐渐减弱.外电场时,c-C4F8和C3F7CN的电负性分别为SF6的0.67倍和0.77倍.
英文摘要
    In order to quantitatively study the effect of external electric field on the chemical stability and arc extinguishing performance of c-C4F8 and C3F7CN, B3LYP density functional method is used to calculate their Fukui functions, condensed Fukui functions and electronegativity at the level of 6-311G* basis set. The results show that the electrophilic and nucleophilic reactive sites in c-C4F8 are all distributed on the F atoms. As the electric field varies from -0.03a.u. to 0.03a.u., the condensed Fukui function of the two sets of F atoms that are symmetric about the direction of the electric field on the carbon ring remain consistent, while the variations of the condensed Fukui functions of two sets of F atoms in the direction of the electric field keep opposite to each other. The electronegativity of c-C4F8 is enhanced as the absolute value of the electric field increases. The electrophilic and nucleophilic reactive sites in C3F7CN are 5N、4C、12F. As the electric field changes, the electrophilic reactivity of 5N and 4C is gradually enhanced, the nucleophilic reactivity is gradually weakened, but the electrophilic reactivity of 12F is gradually weakened, the nucleophilic reactivity is gradually enhanced. Compared with c-C4F8, the electronegativity of C3F7CN is affected by both values and directions of electric field, and gradually decreases as the electric field changes. In the absence of external electric field, the electronegativity of c-C4F8 and C3F7CN is respectively 0.67 and 0.77 times that of SF6.

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