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小小兔xm木虫 (小有名气)
实验室小白
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[求助]
加急！！！HOMO,LUMO可以用来说明AIEE性质吗？
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审稿人回信，提问“HOMO and LUMO based explanation should be evidenced for AIEE studies？”完全看不懂题目，想请问HOMO,LUMO和AIEE性质有什么关系，怎么说明呢？ 以下是我自己给我回答：The HOMO and LUMO of compound 1 was optimized using density functional theory (DFT) at the B3LYP/6-31G* level. As shown in Fig. 7, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of compound 1 are mainly localized on dimethoxy unit and isoquinoline part, respectively. The result indicates that calculated band gap is 2.71eV, which is smaller than berberine (2.89eV), measured in our previous research. Comparsion of PL intensity with the increasing of water fractions, a slight red shift (6 nm) was observed. The red shift of the emission energy from low to high water fraction is likely caused by the C-H…π hydrogen bond and interdipole interactions which decrease the HOMO-LUMO gap. We suggest that this content of HOMO and LUMO theory calculation is unnecessary to show in manuscript because there is no more time and no more AIEE compound of berberine derivatives for us to explore roundly. 不晓得对不对？？哪位大神帮忙看看？有人说这两者根本就没有直接的说明关系，请问是这样子吗？为什么审稿人这么问啊！！！！！ 加急！！！  HOMO.jpg |
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