Experimental (FT-IR and FT-Raman) and spectroscopic investigations, electronic properties and conformational analysis by PES scan on 2-methoxy-5-nitrophenol and 2-methoxy-4-methylphenol

Meenakshi R.

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Experimental (FT-IR and FT-Raman) and spectroscopic investigations, electronic properties and conformational analysis by PES scan on 2-methoxy-5-nitrophenol and 2-methoxy-4-methylphenol

机译：通过对2-甲氧基-5-硝基苯酚和2-甲氧基-4-甲基苯酚的PES扫描的实验（FT-IR和FT-Raman）和光谱研究，电子性质和构象分析

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A complete vibrational and molecular structure analysis is performed based on the quantum mechanical approach by HF and DFT calculations. On the basis of the calculated and experimental results the assignments of the fundamental frequencies are examined. The available experimental results are compared with the theoretical data. A low value of HOMO LUMO energy gap suggests the possibility of intramolecular charge transfer in the molecule. This plays an important role in the significant increase of the b value, which is a property to exhibit nonlinear optical (NLO) activity. The NBO result reflects the charge transfer mainly due to lone pairs. Theoretical H-1 and C-13 chemical shift values (with respect to TMS) are reported and compared with experimental data which shows the agreement for both H-1 and C-13. Predicted electronic absorption spectra from TD-DFT calculations are analysed and they are mainly derived from the contribution of the pi -> pi* band. The predicted NLO properties are much greater than those of urea.

机译：基于HF和DFT计算的量子机械方法进行完全振动和分子结构分析。在计算的和实验结果的基础上，检查了基本频率的分配。将可用的实验结果与理论数据进行比较。 Homo Lumo能量隙的低值表明分子中分子内电荷转移的可能性。这在B值的显着增加中起着重要作用，这是表现出非线性光学（NLO）活性的性质。 NBO结果反映了电荷转移，主要是由于唯一的对。报告了理论H-1和C-13化学换档值（关于TMS），并与实验数据进行比较，该数据显示H-1和C-13的协议。分析来自TD-DFT计算的预测电子吸收光谱，主要来自PI - > Pi *频带的贡献。预测的NLO属性远大于尿素。

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《RSC Advances》 |2016年第26期|共10页
作者
Meenakshi R.;
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Cauvery Coll Women Dept Phys Tiruchchirappalli 620018 TN India;

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正文语种 eng
中图分类化学;
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机译：通过对2-甲氧基-5-硝基苯酚和2-甲氧基-4-甲基苯酚的PES扫描的实验（FT-IR和FT-Raman）和光谱研究，电子性质和构象分析
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Experimental (FT-IR and FT-Raman) and spectroscopic investigations, electronic properties and conformational analysis by PES scan on 2-methoxy-5-nitrophenol and 2-methoxy-4-methylphenol

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