Comparison of Structures and Electronic Properties of Methyl Radical and Silyl Radical
LV Ren-Qing1, WU Chong-Chong2, WANG Fang1, WANG Shu-Tao1, CUI Ming1
1. College of Science, China University of Petroleum(East China), Qingdao 266580, China;
2. Department of Chemical and Petroleum Engineering, University of Calgary, T2N 1N4, Calgary, Alberta, Canada
Abstract The MP2/6-311+G** theoretical method was employed to investigate the structures and electronic properties of methyl radical and silyl radical. The results show that C and H in methyl radical are negatively charged and positively charged, respectively, while Si and H in silyl radical are positively charged and negatively charged, respectively. The p orbital component of bonding orbital of central atom in pyramidal structure is more than that of planar structure for both methyl radical and silyl radical. The central atom of planar structure tends to be electronegative in comparison to that of pyramidal structure. The sign of Laplacian electron density for methyl radical is negative, while the sign of Laplacian electron density for silyl radical is positive. The conclusion that the difference between methyl and silyl radicals is due to different electronegativity proposed by Pauling was confirmed.
LV Ren-Qing, WU Chong-Chong, WANG Fang, WANG Shu-Tao, CUI Ming. Comparison of Structures and Electronic Properties of Methyl Radical and Silyl Radical[J]. Chinese Journal of Chemical Education, 2019, 40(2): 20-23.
