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书剑如风

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一般来说,HOMO主要分布在富电子的基团上,而LUMO则主要分布在缺电子的基团上,如化合物A。
对于HOMO能级来说,取代基团共轭的大小对其有很明显影响,当离域电子增加,HOMO能级呈升高的趋势,这与类似化合物的文献报道是一致的。
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爱与雨下: 金币+1 2015-10-15 17:53:37
书剑如风: 金币+50, 翻译EPI+1 2015-10-15 20:09:06
Generally speaking, HOMO is mainly distributed on electron-rich groups, while LUMO is mainly distributed on the electron-deficient group, such as compound A.

For the HOMO energy level, the substituent group conjugated size has a very significant effect on it. With the increase in delocalized electrons, HOMO energy level shows an increasing tendency, which is consistent with the results reported in the literature for similar compounds.
2楼2015-10-15 10:22:08
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feifei1318

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3楼2015-10-15 16:52:39
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