【摘要】 采用理论方法考察了甲基自由基和硅甲基自由基的结构和电子性质。结果表明,甲基自由基上的C和H分别带负电荷和正电荷,而硅甲基自由基上的Si和H分别带正电荷和负电荷。无论是甲基自由基还是硅甲基自由基,锥形结构的中心原子成键轨道的p轨道成分多于平面结构的p轨道成分;平面结构比锥形结构的中心原子更倾向于负电性化。甲基自由基的Laplacian电子密度值的符号为负,而硅甲基自由基的Laplacian电子密度值的符号为正。从而证实了Pauling关于电负性差异导致结构不同的论断。更多还原

【Abstract】 tures 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.更多还原