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| 三氯化氮中氮和氯的化合价模拟研究 | |
| 引用本文： | 吕婧怡,孙涛,王淑涛.三氯化氮中氮和氯的化合价模拟研究[J].化学教育,2021,42(3):61-64. |
| 作者姓名： | 吕婧怡 孙涛 王淑涛 |
| 作者单位： | 1.青岛科技大学化学与分子工程学院 山东青岛 266042; 2.东营胜利第一中学 山东东营 257000; 3.中国石油大学理学院 山东青岛 266580 |
| 摘 要： | 采用计算化学模拟方法,在MP2/6-311+g(d),B3LYP/6-311+g(d),HF/6-311+g(d),ωB97XD/6-311+g(d)水平上考察了NCl3的自然布居分析电荷(natural population analysis, NPA电荷)、原子偶极矩校正的Hirshfeld布居电荷(atomic dipole moment corrected Hirshfeld population,ADCH电荷)、分子中的原子理论电荷(atoms in molecules,AIM电荷)和自然电子构型。模拟结果表明,N的化合价为负,而Cl的化合价为正。 |
| 关 键 词： | 三氯化氮 化合价 电负性 计算机模拟 |
Simulation Study on Covalence of Nitrogen and Chlorine in NCl |
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| LV Jing-Yi,SUN Tao,WANG Shu-Tao.Simulation Study on Covalence of Nitrogen and Chlorine in NCl[J].Journal of Chemical Education,2021,42(3):61-64. | |
| Authors: | LV Jing-Yi SUN Tao WANG Shu-Tao |
| Institution: | 1. College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China; 2. Shengli No.l Middle School of Dongying, Dongying 257000, China; 3. College of Science,China University of Petroleum East China,Qingdao 266580, China |
| Abstract: | The natural population analysis charge(NPA charge),atomic dipole moment corrected Hirshfeld population charge(ADCH charge),atoms in molecules charge(AIM charge),and natural electron configuration were simulated by computational chemistry at MP2/6-311+g(d),B3 LYP/6-311+g(d),HF/6-311+g(d),SymbolwA@B97 XD/6-311+g(d)level.The simulation results indicate that the covalence of nitrogen is negative and that of chlorine is positive in NCl3. |
| Keywords: | NCl3 covalence electronegativity computer simulation |
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