Simulation Study on Covalence of Nitrogen and Chlorine in NCl3
LV Jing-Yi1*, SUN Tao2, WANG Shu-Tao3
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
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。
