审稿意见回复问题

w33

下面几点审稿意见有些疑惑，想问一下大家，第一条貌似审稿人是做实验的，问的是文章里的结构没有给出合成路径，这种情况该怎么回答，虽然有同学做出来这个分子，但是计算的文章加合成路径没怎么见过，其次是这条后半部分问室温下计算的几种构型是否都存在，这个是要我做动力学吗？第二条好像说的是我用的HOMO LUMO轨道图不能分析离域，我截了一部分在下面，想问一下大家该用什么图。第三条意见没看懂是什么意思，我的Table2算的是IP EA和重组能，想问一下大家。谢谢！
1. Theauthors do not provide any reasoning that the structures are syntheticallyviable in any way.  They need to provide some evidence that it is possibleto synthesize this structure. More importantly, with so many competing minima,would this structure be able to reach all minima at 300K, or would the barriersbe so high that it is just locked into whatever conformation it is synthesizedin?
2.  Figure4 - what isodensity cutoff is used for plotting the molecular orbitals? Using pictures of orbitals is a poor way to discuss delocalization, and when anisodensity cutoff is not specified, it is completely meaningless, as by varyingthis parameter you can make orbitals look as delocalized as you want.
3.  Themarcus equation provided to rationalize their study of reorganization energiesassumes degenerate hole states, but the authors have 9 minimum energyconformations, so the free-energy difference that is excluded from theirmarcus-like expression should be important.  Can the authors comment onhow much of an effect conformational energetic disorder on the hole/electronenergies (Table 2) will have on the transfer rates?

ggdh

1.basic solution：可以尝试从一个构象扫描到另外一个构象，从而估算barrier。
advance solution：找到构象之间转换过渡态，得到准确的barrier。
2.basic solution：文章中提供isovalue的数值就可以了。
advance solution：利用Multiwfn 做轨道分解分析。从得到的轨道分布的数据来表征离域性
3.不知道你的文章里面有什么骚操作。提供的信息太少。

望月凝香

关于合成的，如果该分子或者类似物已经被报道过，直接加个
Synthesis of such kind of molecules was reported to be viable. [引文]