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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis
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Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis

机译：使用计算[HF和DFT]分析（2,4,5-三氯苯氧基）乙酸的振动光谱[FT-IR，FT-Raman]分析

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摘要

In the present methodical study, FT-IR, FT-Raman and NMR spectra of the (2,4,5-Trichlorophenoxy) Acetic acid are recorded. The observed fundamental frequencies (IR and Raman) are assigned according to their distinctiveness region. The hybrid computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The impact of the presence of tri-chlorine atoms in phenyl structure of the compound is investigated. The vibrational sequence pattern of the molecule related to CH2COOH is analyzed. Moreover, ~(13)C NMR and ~1H NMR are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra are simulated and the chemical shifts related to TMS are compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The Kubo gap of the present compound is calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand group. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability are also discussed.
机译：在本研究有条不紊，FT-IR，FT拉曼和（2,4,5-三氯苯氧基）乙酸的NMR谱被记录。所观察到的基本频率（IR和Raman）根据它们的独特区域分配。所述混合计算计算由HF和DFT（B3LYP和B3PW91）与6-31 ++ G（d，p）和6-311 ++ G（d，p）基组和相应的结果列方法进行。三 - 氯原子的化合物的苯基结构中存在的影响进行了研究。有关CH2COOH分子的振动序列模式进行分析。此外，〜（13）C NMR和〜1H NMR，通过使用量规独立原子轨道（GIAO）方法B3LYP方法和6-311 ++ G（d，p）基组计算和它们的光谱进行了模拟和有关TMS的化学位移进行比较。在电子和光学性质的研究;吸收波长，激发能量，偶极矩和前沿分子轨道能量，由HF和DFT方法进行。本发明化合物的久保间隙被计算有关的HOMO和LUMO能量，其确认的基极和配体基团之间的电荷变换的发生。除了前沿分子轨道（FMO），进行分子静电势（MEP）。有关极化和超极化率的非线性特性进行了讨论。

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