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[求助]
很急！！求帮忙啊，翻译文献中的一些话！！
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| Nevirapine is an anti-human immunodeficiency virus (HIV) agent that belongs to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. Spectral characteristics of nevirapine have been probed into by methods of Fourier transform infrared (FTIR), FT-Raman, UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. In order to gain some valuable insight into the recorded spectrum, the quantum mechanical calculations were performed for nevirapine using both ZINDO and time-dependent density functional theory at B3LYP/6-31G(d,p) level. The optimized molecular geometry, bond orders, natural bond order analysis, and harmonic vibrational wavenumbers of nevirapine were calculated by restricted Hartree-Fock and density functional B3LYP methods with the 6-31G(d,p) basis set using Gaussian 03 W program. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT-Raman spectra. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of nevirapine. |
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【答案】应助回帖
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l回忆(RXMCDM代发): 金币+10, 多谢应助！ 2015-09-02 23:32:44
l回忆(RXMCDM代发): 金币+10, 多谢应助！ 2015-09-02 23:32:44
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Nevirapine（应该是一种药物）是一种抗免疫缺陷病毒（HIV）的药物，属于抑制HIV-1逆转录的非核苷抑制剂。 Nevirapine的性质谱图可以用红外傅立叶,FT拉曼，可见紫外线以及量子化学方法来探析（应该是专业术语吧）。其UV谱可以用甲醇测量。为了对记录的光谱进行深入有意义的分析，我们在B3LYP/6-31G(d,p) 级别同时用ZINDO和含时密度泛函理论来得到nevirapine的量子机械算法。我们使用限制的Hartree-Fock和密度方程 B3LYP得到nevirapine 的最优分子几何、纽带层级（不确定）、自然纽带丛集分析以及谐振动波数，其中 B3LYP方法使用 6-31G(d,p)基础点并使用高斯03 W程序。计算得到的谐振东频率与实验得到的红外谱和拉曼谱对照。文中同时给出了限制 Hartree-Fock和以密度函数理论为基础的核磁共振的计算过程。文中所用方法可以用来研究nevirapine的13C and 1H NMR的化学偏移。 好多专业词汇，无奈俺是学仪器的，专业俺不懂，你再看着改改吧~ |
2楼2015-04-09 14:44:30
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