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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations
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Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

机译：9-甲氧基-2H-呋喃[3,2-g]铬-2--2-酮的分子结构分析和光谱表征用实验（FT-IR和FT-Raman）技术和量子化学计算

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摘要

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 9-methoxy-2H-furo[3,2-g]chromen-2-one (9M2HFC) were presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G(d,p) basis set, were compared with experimental FT-IR and Fr-Raman spectral data. The FT-IR spectrum (4000-400 cm(-1)) and FT-Raman spectrum (4000-100 cm(-1)) in solid phase were recorded for 9M2HFC. The geometry of the title compound was fully optimized. Quantum chemical calculations of the equilibrium geometry, the complete vibratiorial assignments of wavenurnbers using potential energy distribution (PED) calculated with scaled quantum mechanics infrared intensities, Raman activities of the title molecule was reported. HOMO-LUMO energies, molecular electrostatic potential, Mulliken population analysis on atomic charges, natural bond orbital (NBO) analysis, non linear optical behavior in terms of first order hyperpolarizability, and thermodynamic properties of the title molecule were carried out. Finally, simulated FT-IR and FT-Raman spectra showed good agreement with the observed spectra. (C) 2014 Elsevier B.V. All rights reserved.
机译：提出了对9-甲氧基-2H-呋喃[3,2-g]铬-2--2-酮（9M2HFC）的分子结构，电子和振动特性的实验和理论研究。通过使用6-311 ++ G（d，p）基集的DFT / B3LYP计算获得振动频率，并将其与实验的FT-IR和Fr-拉曼光谱数据进行比较。记录9M2HFC固相的FT-IR光谱（4000-400 cm（-1））和FT-拉曼光谱（4000-100 cm（-1））。标题化合物的几何形状已完全优化。报道了平衡几何学的量子化学计算，使用势能分布（PED）和比例量子力学红外强度计算的波能的完整振动分配，以及标题分子的拉曼活性。进行了HOMO-LUMO能量，分子静电势，原子电荷的Mulliken种群分析，自然键轨道（NBO）分析，就一阶超极化率而言的非线性光学行为以及标题分子的热力学性质。最后，模拟的FT-IR和FT-Raman光谱与观察到的光谱具有很好的一致性。 （C）2014 Elsevier B.V.保留所有权利。

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