DFT, FT-IR, FT-Raman and Vibrational Studies of 3-Methoxyphenyl Boronic Acid

机译：DFT，FT-IR，FT-Raman和3-甲氧基苯基硼酸的振动研究

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The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FTIR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm~(-1) and 40000-50 cm~(-1) respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

机译：这项工作的目的是研究3-甲氧基苯基硼酸（3MPBA）的可能稳定，几何分子结构，实验和理论FTIR和FT-拉曼光谱方法。 FT-IR和FT-拉曼光谱分别记录在4000-400cm〜（-1）和40000-50cm〜（-1）的区域中。 B3LYP混合密度泛函理论方法用6-311 ++ g（d，p）基础设定来搜索标题化合物的优化几何结构和振动波数。 SelectenEdExperishingBandswereasSignedAndandcharactizedOntheBasisoftheSteTheCheSteTheAceTeTheCheneDhaveNumberMysofthevaneDulateWavanumber来自VEDA 4程序中获得的振动模式的潜在能量分布（PED）。最后，将预测的计算结果应用于标题化合物的模拟FT-IR和Ft-Raman光谱，其显示与观察到的光谱协议。然而，观察到，理论频率比对于标题分子的振动模式，大于实验性频率。

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《International Conference on Condensed Matter and Applied Physics》|2017年|1 v. (various pagings) :|共4页
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N. R. Patil; Sudhir. M. Hiremath; C.S. Hiremath;
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中图分类 O469-532;
关键词
mbersby; potential energy; PED;

机译：MBERSBBERS;势能;PED;

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DFT, FT-IR, FT-Raman and Vibrational Studies of 3-Methoxyphenyl Boronic Acid

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