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[求助]
高斯求助，这该如何翻译成中文？ 已有1人参与
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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. |
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