| 查看: 1227 | 回复: 5 | ||
[求助]
高斯求助，这该如何翻译成中文？已有1人参与
|
|
没接触过量子化学这一块，但论文内容又涉及到绝对构型的计算，自己尝试着翻译，但什么什么基组、什么水平、什么理论等等的不知道该如何翻译，故求专业的翻译。 ECD Calculations. Calculated ECD spectra were obtained using the time-dependent density functional theory (TDDFT) employing the B3LYP functional using Gaussian 09, and were analyzed using GUIs GaussView (version 5.0). The calculations were performed at the HF/6-31G level in the gas phase for the initial optimization. The minimum geometries were fully optimized at the B3LYP/6-311G (d) level in the gas phase to yield more accurate conformers. The ECD spectra were simulated at the B3LYP/6-311G (d,p) level in methanol. The calculated ECD curves were generated using SpecDis with a σ of 0.2 eV. Absolute Configuration of XXX Enantiomers. The absolute configuration of a chiral molecule can could be deduced from its ECD spectrum. In this study, the TDDFT method was used to calculate the ECD spectra of XXX. By comparing the experimental ECD spectra to the calculated spectra, the absolute configurations of the XXX enantiomers were determined. The overall ECD curves obtained by the TDDFT calculations (Figure 2A) and those obtained experimentally (Figure 2B) were similar. In general, individual enantiomers exhibited specific CD signals at given wavelengths. The first eluted enantiomer was confirmed as the (–)-enantiomer, whereas the second enantiomer was the (+)-enantiomer, as noted by the region ranging from 200 nm to 500 nm (Figure 2B). Through the combination of computed and experimental ECD spectra, peak 1 and peak 2 in Figure 3 were assigned as S-(–)-XXX and R-(+)-XXX, respectively. |
回复此楼» 猜你喜欢
招贤纳博（已结束）
已经有29人回复
-
表征测试机构后台私聊我
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有281人回复
-
Coordination Chemistry Reviews
已经有1人回复
-
请问现在还有电池材料方向的博导招人吗
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
高斯Linux计算错误求助
已经有14人回复- 高斯计算求助！！！
已经有5人回复
- 求助高斯文件输入
已经有5人回复
- 求助：请问各位高手在高斯09中优化单个分子时如何把一部分的参数固定了，优化其他部分
已经有12人回复
- 大神们，求助化学方面的日语翻译！
已经有3人回复
- 求助有关高斯优化和频率计算的收敛问题
已经有4人回复
- 求助!!急!!!如何在高斯能量计算的输出文件中查找HOMO和LUMO？？？诚求！！！
已经有6人回复
- 求助 高斯计算过程中一直不收敛 scf(maxcyc=500,xqc)
已经有9人回复
- 求助Surface-initiated photoiniferter-mediated polymerization如何翻译
已经有3人回复
- 求助高斯脚本同时提交两个任务，一个结束，另一个也结束了
已经有8人回复
- 关于高斯的4个收敛标准
已经有11人回复
- 关于高斯计算的力常数
已经有5人回复
- 化学键的力常数如何获得
已经有17人回复
- 【求助】高斯计算中收敛标准四个力常数的中文翻译
已经有5人回复
- 请教学习高斯，material studio软件学习的相关书籍
已经有9人回复
- 【求助】高斯计算过渡态不收敛，请问如何解决？
已经有8人回复
- 【求助】高斯计算中如何冻结一部分原子
已经有8人回复
- 【求助】请教这个是否算高斯卷积核?
已经有7人回复
- 【求助】如何在以下高斯03输出文件中得到二阶超极化率
已经有15人回复
|
本帖内容被屏蔽 |
2楼2015-03-22 21:34:54
3楼2015-03-23 09:30:45
4楼2015-03-24 21:03:47
5楼2015-03-24 23:12:04
6楼2015-03-27 23:44:49