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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, H-1 and C-13 NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid
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Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, H-1 and C-13 NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid

机译：构象分析，光谱研究（FT-IR，FT-Raman，UV，H-1和C-13 NMR），5-碘水杨酸的分子轨道能和NLO性质

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In this study, 5-iodosalicylic acid (5-ISA, C7H5IO3) is structurally characterized by FT-IR, FT-Raman, NMR and UV spectroscopies. There are eight conformers, Cn, n = 1-8 for this molecule therefore the molecular geometry for these eight conformers in the ground state are calculated by using the ab-initio density functional theory (DFT) B3LYP method approach with the aug-cc-pVDZ-PP basis set for iodine and the aug-cc-pVDZ basis set for the other elements. The computational results identified that the most stable conformer of 5-ISA is the Cl form. The vibrational spectra are calculated DFT method invoking the same basis sets and fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method with PQS program. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis for Cl conformer were calculated using the same method. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) results complement with the experimental findings. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) are calculated and presented. The NMR chemical shifts (H-1 and C-13) spectra are recorded and calculated using the gauge independent atomic orbital (GIAO) method. Mulliken atomic charges of the title molecule are also calculated, interpreted and compared with salicylic acid. The optimized bond lengths, bond angles and calculated NMR and UV, vibrational wavenumbers showed the best agreement with the experimental results. (C) 2014 Elsevier B.V. All rights reserved.
机译：在这项研究中，5-碘水杨酸（5-ISA，C7H5IO3）在结构上通过FT-IR，FT-Raman，NMR和UV光谱学表征。该分子有八个构象异构体，Cn，n = 1-8，因此，通过使用ab-initio密度泛函理论（DFT）B3LYP方法和aug-cc-碘的pVDZ-PP基础设置，其他元素的aug-cc-pVDZ基础设置。计算结果表明，5-ISA的最稳定构象异构体为Cl形式。使用相同的基集，通过DFT方法计算振动谱，并基于振动模式的总能量分布（TED）分配基本振动，并使用PQS程序通过比例量子力学（SQM）方法计算振动分布。使用相同的方法计算Cl构象异构体的总状态密度（TDOS）和部分状态密度（PDOS），以及重叠的总体状态密度（COOP或OPDOS）图分析。能量和振荡器强度通过时变密度泛函理论（TD-DFT）计算得出，并与实验结果进行了补充。此外，计算并给出了分子中HOMO和LUMO能量之间发生的电荷转移，前沿能隙，分子静电势（MEP）。使用轨距无关原子轨道（GIAO）方法记录和计算NMR化学位移（H-1和C-13）光谱。还计算，解释并与水杨酸比较标题分子的Mulliken原子电荷。优化的键长，键角以及计算的NMR和UV，振动波数显示出与实验结果的最佳一致性。 （C）2014 Elsevier B.V.保留所有权利。

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