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首页> 外文期刊>Journal of King Saud University >Investigation on the key features of L-Histidinium 2-nitrobenzoate (LH2NB) for optoelectronic applications: A comparative study
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Investigation on the key features of L-Histidinium 2-nitrobenzoate (LH2NB) for optoelectronic applications: A comparative study

机译：光电应用中的2-硝基苯甲酸L-Histidinium 2-硝基苯甲酸酯（LH2NB）的关键特性研究

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Graphical abstract Display Omitted Abstract The current work is to highlight the fundamental acumen about the molecular structure, photophysical and static first hyperpolarizability (β) of L-Histidinium 2-nitrobenzoate (LH2NB) organic molecule for the first time. Hartree–Fock (HF) and density functional theory (DFT) has been applied using different functional at 6-31G ?? basis set for the first time. The strong correlation has been observed between experimental and theoretical vibrational spectra. TD-DFT method has been used at different levels of theory to study the UV–Visible spectra. The analysis of HOMO and LUMO was done to explain the charge interaction taking place within the molecule and the energy gap was evaluated. The value of dipole moment is found to be lower in excited state than ground state as calculated from all applied methods. The value of total static first hyperpolarizability was found to be 7.447 × 10 ?30 esu at B3LYP/6-31G?? level of theory, which is about 20 times higher than urea molecule. The current results indicate that the studied molecule may be a decent applicant for opto-electronic applications.
机译：当前的工作是第一次强调关于2-硝基苯甲酸L-组胺酸（LH2NB）有机分子的分子结构，光物理和静态的第一超极化率（β）的基本敏锐度。 Hartree-Fock（HF）和密度泛函理论（DFT）已在6-31G时使用了不同的泛函。首次设置基准。在实验和理论振动光谱之间已经观察到很强的相关性。 TD-DFT方法已在不同的理论水平上用于研究UV-可见光谱。进行了HOMO和LUMO的分析以解释分子内发生的电荷相互作用，并评估了能隙。根据所有应用的方法计算得出，在激发态下偶极矩的值低于基态。发现在B3LYP / 6-31G ??时，总的静态第一超极化率的值为7.447×10？30 esu。理论水平，大约比尿素分子高20倍。目前的结果表明，所研究的分子可能是光电子应用的体面申请人。

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