Quantum chemical methods were used to study the electronic structure and some physicochemical properties of Rubescin E molecule. Good agreement with experiment was found for coupling constant, IR, 1H NMR, and 13C NMR. The excitation energy and oscillator strength calculated by TD-DFT also complement with experiment. Large values were obtained for dipole moment, polarizability, first static hyperpolarizability, electric susceptibility, refractive index, and dielectric constant, meaning that Rubescin E has strong optical and phonon application and can be a good candidate as NLOs material. The 3D analysis of the title molecule leads us to the conclusion that electron can easily be transferred from furan to tetrahydrofuran ring. The global reactivity descriptors were evaluated. Mulliken, ESP, and NBO charges comparisons were carried out and described.

中文翻译：

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使用 Ab Initio 和 DFT 方法对气相和氯仿溶液中的 Rubescin E (C31H36O7) 分子进行电子结构、光谱（IR、拉曼、UV-Vis、NMR）、光电和 NLO 特性研究

用量子化学方法研究了Rubescin E分子的电子结构和一些理化性质。发现耦合常数、IR、1H NMR 和 13C NMR 与实验非常吻合。TD-DFT 计算的激发能量和振子强度也与实验相辅相成。偶极矩、极化率、第一静态超极化率、电化率、折射率和介电常数都获得了较大的值，这意味着 Rubescin E 具有很强的光学和声子应用，可以作为 NLO 材料的良好候选者。标题分子的 3D 分析使我们得出结论，电子可以很容易地从呋喃转移到四氢呋喃环。评估了全局反应性描述符。进行并描述了马利肯、ESP 和 NBO 费用的比较。