| 查看: 312 | 回复: 0 | ||
baiyuefei版主 (文学泰斗)
风雪
|
[求助]
请问我这个化合物该用什么方法计算，重奖！
|
|
有机单晶，DFT B3LYP with a 6-31G(d) basis set 计算优化了得到了构象和真实的单晶构象做比较，投了篇文章。分子内存在C-H…pi contact作用。 审稿人说分子如存在C-H…pi contact，就不能用这计算方法优化计算，具体信息如下。 我该怎么办呢？用什么方法计算啊？看了些文献可自己还是不知道怎么计算啊。非本专业麻烦各位大家帮我看看了 1 General methodology for QM calculations. Authors should give more insights in computational details. Was located minima confirmed by frequency calculations. Have they also done wave function stability calculations for optimized structures? If not those calculations have to be done in order to fully characterize located states. Another suggestion on how to find the conformations closest to the X-ray conformations is to start from X-ray pdb structure and see how it will be optimized within QM. 2 Chosen level for calculations. Authors are paying attention to CH…pi , assuming that they are main forces stabilizing the compound ("The conformations of molecules investigated are determined mainly by hydrogen bonds and electrostatic interactions". Indeed C-H…pi contact is mainly established by dispersion forces rather than electrostatic [1]. From this point of view chosen DFT method is not the best choice to study those compounds. DFT has its limitations to describe dispersion interaction satisfactory and requires introduction of dispersion correction. That's probably why simplistic DFT approach (B3LYP/6-31G (d)) gave poor results. Authors should approach the question of choosing right level of computations carefully.There are a couple of reviews available on this problem [2-3]. Additional calculations at higher level are reasonable and needed to complete the study. 我的化合物结构式  [ Last edited by ghcacj on 2011-6-20 at 09:46 ] |
回复此楼» 猜你喜欢
268求调剂
已经有3人回复
-
302求调剂
已经有5人回复
-
311求调剂
已经有10人回复
-
被我言中：新模板不强调格式了，假专家开始管格式了
已经有4人回复
-
303求调剂
已经有5人回复
-
考研求调剂
已经有4人回复
-
085601专硕，总分342求调剂，地区不限
已经有4人回复
-
085601材料工程专硕求调剂
已经有5人回复
-
一志愿天津大学化学工艺专业（081702）315分求调剂
已经有6人回复
-
能源材料化学课题组招收硕士研究生8-10名
已经有6人回复
» 本主题相关商家推荐: (我也要在这里推广)
找到一些相关的精华帖子，希望有用哦~
怎么能用量子化学计算含氮杂环芳香化合物与水分子的相互作用
已经有17人回复
- 请问各位虫友们，有木有做过这个化合物的啊？跪求简易安全的方法。谢谢！
已经有4人回复
- 急 问下我的化合物通过什么方法可以确定绝对构型
已经有8人回复
- 用DMol3计算离子型化合物电荷的布局分布
已经有9人回复
- 请问我这个化合物该用什么方法计算，急！重奖！
已经有4人回复
- 【500金币本版活动】“经验力场分子模拟+第一性原理计算问题讨论互助及资源共享”
已经有82人回复
- 【求助】请问我的质谱图是下面这个化合物的吗
已经有13人回复
- 【求助】请问用什么软件模拟一个化合物并能优化构型计算出分子大小
已经有6人回复
- 【请教】急求教: 过渡金属与富含N的化合物络合,用什么方法表征?
已经有9人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
5