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Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5-dibromo-2, 7dinitro- fluorescein
Optical and Quantum Electronics ( IF 3 ) Pub Date : 2020-05-27 , DOI: 10.1007/s11082-020-02396-4 J. B. Fankam , Geh Wilson Ejuh , F. Tchangnwa Nya , J. M. B. Ndjaka
Optical and Quantum Electronics ( IF 3 ) Pub Date : 2020-05-27 , DOI: 10.1007/s11082-020-02396-4 J. B. Fankam , Geh Wilson Ejuh , F. Tchangnwa Nya , J. M. B. Ndjaka
In this article, we have investigated the structural analysis, thermodynamics, nonlinear properties and vibrational analysis of 4′,5′-dibromo-2′,7′-dinitro-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthan]-3-one. We used the restricted Hartree–Fock and density functional theory (PBE1PBE, MPW1PW91, B3PW91 and B3LYP) approach to calculate the optimized parameters such as; dipole moment, average polarizability, anisotropic polarizability, first order molecular hyperpolarizability, electric susceptibility, linear refractive index, dielectric constant, energy band gap, Zero-point vibrational energy, total electronic energy, Gibbs free energy, Enthalpy, molar heat capacity at constant volume and Entropy with cc-pVDZ basis set. In addition, we also computed IR and Raman spectra. Our results show that this molecule have potential applications as linear and nonlinear optical material. Due to the large first order molecular hyperpolarizability of this molecule, we think that the molecule eosin B has potential applications in the field of optoelectronics. This can be a promising material for optical applications.
中文翻译:
4, 5-dibromo-2, 7dinitro-fluorescein 的分子结构、振动光谱、热力学和非线性光学性质的理论研究
在本文中,我们研究了 4',5'-dibromo-2',7'-dinitro-3',6'-dihydroxyspiro[isobenzofuran-1(3H), 9'-[9H] 黄原胶]-3-1。我们使用受限 Hartree-Fock 和密度泛函理论(PBE1PBE、MPW1PW91、B3PW91 和 B3LYP)方法来计算优化参数,例如:偶极矩、平均极化率、各向异性极化率、一级分子超极化率、电化率、线性折射率、介电常数、能带隙、零点振动能、总电子能、吉布斯自由能、焓、恒定体积下的摩尔热容和熵与 cc-pVDZ 基组。此外,我们还计算了 IR 和拉曼光谱。我们的结果表明,该分子具有作为线性和非线性光学材料的潜在应用。由于该分子具有较大的一级分子超极化性,我们认为分子曙红 B 在光电子领域具有潜在应用。这可能是一种用于光学应用的有前途的材料。
更新日期:2020-05-27
中文翻译:
4, 5-dibromo-2, 7dinitro-fluorescein 的分子结构、振动光谱、热力学和非线性光学性质的理论研究
在本文中,我们研究了 4',5'-dibromo-2',7'-dinitro-3',6'-dihydroxyspiro[isobenzofuran-1(3H), 9'-[9H] 黄原胶]-3-1。我们使用受限 Hartree-Fock 和密度泛函理论(PBE1PBE、MPW1PW91、B3PW91 和 B3LYP)方法来计算优化参数,例如:偶极矩、平均极化率、各向异性极化率、一级分子超极化率、电化率、线性折射率、介电常数、能带隙、零点振动能、总电子能、吉布斯自由能、焓、恒定体积下的摩尔热容和熵与 cc-pVDZ 基组。此外,我们还计算了 IR 和拉曼光谱。我们的结果表明,该分子具有作为线性和非线性光学材料的潜在应用。由于该分子具有较大的一级分子超极化性,我们认为分子曙红 B 在光电子领域具有潜在应用。这可能是一种用于光学应用的有前途的材料。