AM1 STUDY OF PHOTOELECTRON-SPECTRA .7. ALLYL ALCOHOL, ALLYLAMINE, AND ALLYLMERCAPTANE

被引：2
|
作者：
TURCHANINOV, VK
MIRSKOVA, YR
机构：
[1] Irkutsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, 664033
来源：
RUSSIAN CHEMICAL BULLETIN | 1995年 / 44卷 / 01期
关键词：
ALLYLAMINE; ALLYLMERCAPTANE; ALLYL ALCOHOL; PHOTOELECTRON SPECTRA; SEMIEMPIRICAL QUANTUM CHEMICAL CALCULATIONS;
D O I：
10.1007/BF00696956
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The correlation between the group dipole moments of substituents and the experimental values of ionization potentials has demonstarted that the position of the lower ionic pi state of allylamine, allylmercaptane, allyl alcohol, and other organic allyl derivatives (except allyl bromide) was determined by the field effect. The empirically obtained conclusions were confirmed by semiempirical AM1 studies. The mechanism of destabilization of energetically unfavorable rotational isomers in the above series of compounds was considered, and it was found that this destabilization is caused mainly by electrostatic interaction.
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页码：49 / 55
页数：7
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