【摘要】 用INDO方法研究C₇₀H₂四种异构体的稳定性,表明其最稳定异构体为 1,9-C₇₀H₂和7,8-C₇₀H₂,两者能量差为16.3kJ·mol^-1,与实验值及ab initio计算值接近;光谱计算表明,其特征吸收峰与实验值一致.在此基础上预测C₇₀F₂和C₇₀Cl₂的稳定性和电子光谱,表明C₇₀F₂四种异构体的稳定性顺序与C₇₀H₂一致,而C₇₀Cl₂则以 21,42-异构体最为稳定.二者的电子光谱与C₇₀H₂极其相似只是在500nm以上有细微差别.更多还原

【Abstract】 The structures and stability of the four isomers of C70H2 have been investigated byINDO methods. It is indicated that the most stable isomers are 1,9-C70H2 and 7,8- C70H2, andenergy of the former is lower than that of the latter by 16. 3 kJ·mol-1, which is in good agreement with the experimental value and the calculated result of an ab initio method. The electronic spectra of C70H2 have been studied,of which the characteristic absorptions are consistent with the experimental results. The stability and spectra of C70F2 and C70Cl2 have also been studied based on C70H2. It is shown that the sequence of stability for C70F2 is the same as that of C70H2 but different from that of C70Cl2.for which 21,42 - isomer is the most stable one in which two Cl atoms are added to the equatorial belt of C70 by 1,4 - addition. The electronic spectra of C70F2 and C70Cl2 are similar to that of C70H2 except the little difference beyond 500nm.更多还原