WHOLESALE MOLECULAR ORBITAL CALCULATION AND CARCINOGENIC ACTIVITY OF POLYCYCLIC AROMATIC HYDROCARBONS

被引：0
|
作者：
戴乾? [1 ]
史明仁 [1 ]
机构：
[1] Beijing Industrial(Polytechnic)University
来源：
Science Bulletin | 1982年 / 04期
关键词：
PAHs; WHOLESALE MOLECULAR ORBITAL CALCULATION AND CARCINOGENIC ACTIVITY OF POLYCYCLIC AROMATIC HYDROCARBONS; HMO;
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摘要：
After the quantitative di-region equation was put forward by one of the present authors, it is possible to carry on the theoretical predictive screening for all parent polycyclic aromatic hydrocarbons of the benzenoid series(PAH). It is necessary to calculate all the molecular orbital parameters of all PAHs below eight rings. The enormous calculation work by using the common MO method is hard to imagine, even with the help of graph or group theory to simplify the
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页码：461 / 462
页数：2
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