摘要
我们对丁二烯进行的计算,在键长与键级的对应关系方面已取得了满意的结果。直链交替烯烃的电子光谱、自由电子模型与HMO理论曾分别给出预示直链交替烯烃最大吸收波长的公式。所得结果与实验值不太符合。考虑到直链交替烯烃中单键与双键的区别,有人分别提出了两个公式。
In this paper, we reported a modified Huckel molecular orbital (MHMO) method, which is driected to the calculations for linear alternant polyenes.MHMO calculations for linear alternant polyenes with nc =4-50 were carried out by DJS-21 electronic digital computer. we have obtained pi-electron energies, MHMO coefficients, et al.. Comparison of predicted and observed longest-wave length absorptions (or wave numbers) for linear alternant polyenes shows fair agreement with experiment. These predicted results are close to that which is calculated by the SCF MO. It is a most distinct improvement compared with HMO.
作者
任德厚
林惠心
Ren Dehou;Lin Huixin(Department of Chemistry,Northwest University,Xi’an)
出处
《高等学校化学学报》
SCIE
EI
CAS
1986年第1期77-79,共3页
Chemical Journal of Chinese Universities
基金
中国科学院科学基金资助课题。
