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
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), B3LYP/6-311+g(d), HF/6-311+g(d), QQQQQQQQQQB97XD /6-311+g(d) level. The simulation results indicate that the covalence of nitrogen is negative and that of chlorine is positive in NCl3.
LV Jing-Yi, SUN Tao, WANG Shu-Tao. Simulation Study on Covalence of Nitrogen and Chlorine in NCl3[J]. Chinese Journal of Chemical Education, 2021, 42(3): 61-64.
