Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Richard Arnaud Yossa Kamsi; Geh Wilson Ejuh; Fidèle Tchoffo; Pierre Mkounga; Jean-Marie Bienvenu Ndjaka

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Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

机译：电子结构，光谱（IR，拉曼，UV-Vis，NMR），光电子和NLO性质对气相和氯仿溶液中的Rubescin E（C31H36O7）分子使用AB Initio和DFT方法研究

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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 J3H-H 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.

机译：使用量子化学方法研究Rubescin E分子的电子结构和一些物理化学性质。对J3H-H偶联常数，IR，1H NMR和13C NMR发现了与实验的良好协议。 TD-DFT计算的励磁能量和振荡器强度也与实验相互补充。获得偶极矩，极化性，第一静态超极化性，电磁敏感，折射率和介电常数的大值，这意味着Rubescin E具有强大的光学和声子应用，并且可以是NLOS材料的好候选者。标题分子的3D分析导致我们得出结论，即电子可以容易地从呋喃转移到四氢呋喃环。评估全局反应性描述符。进行了Mulliken，ESP和NBO收费比较和描述。

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《Advances in condensed matter physics》 |2019年第3期|共22页
作者
Richard Arnaud Yossa Kamsi; Geh Wilson Ejuh; Fidèle Tchoffo; Pierre Mkounga; Jean-Marie Bienvenu Ndjaka;
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7. Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods [O] . Richard Arnaud Yossa Kamsi, Geh Wilson Ejuh, Fidèle Tchoffo, 2019

机译：电子结构，光谱（IR，拉曼，UV-Vis，NMR），光电子和NLO性质对气相和氯仿溶液中的Rubescin E（C31H36O7）分子使用AB Initio和DFT方法研究

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

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