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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol
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Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol

机译：振动光谱（FT-IR和FT-Raman）研究和混合计算（HF和DFT）分析2,3-萘二醇的结构

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摘要

The FT-IR and FT-Raman vibrational spectra of 2,3-naphthalenediol (C _(10)H_8O_2) have been recorded using Bruker IFS 66V spectrometer in the range of 4000-100 cm~(-1) in solid phase. A detailed vibrational spectral analysis has been carried out and the assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry and vibrational frequencies in the ground state are calculated by using the ab initio Hartree-Fock (HF) and DFT (LSDA and B3LYP) methods with 6-31+G(d,p) and 6-311+G(d,p) basis sets. There are three conformers, C1, C2 and C3 for this molecule. The computational results diagnose the most stable conformer of title molecule as the C1 form. The isotropic computational analysis showed good agreement with the experimental observations. Comparison of the fundamental vibrational frequencies with calculated results by HF and DFT methods. Comparison of the simulated spectra provides important information about the capability of computational method to describe the vibrational modes. A study on the electronic properties, such as absorption wavelengths, excitation energy, dipole moment and Frontier molecular orbital energies, are performed by time dependent DFT approach. The electronic structure and the assignment of the absorption bands in the electronic spectra of steady compounds are discussed. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated. The statistical thermodynamic properties (standard heat capacities, standard entropies, and standard enthalpy changes) and their correlations with temperature have been obtained from the theoretical vibrations.
机译：使用Bruker IFS 66V光谱仪在固相中记录了2,3-萘二醇（C _（10）H_8O_2）的FT-IR和FT-Raman振动光谱。进行了详细的振动光谱分析，并根据峰的位置和相对强度提出了观察到的基带的分配。通过使用从头开始的Hartree-Fock（HF）和DFT（LSDA和B3LYP）方法（6-31 + G（d，p）和6-311 + G（ d，p）基集。该分子具有三个构象体C1，C2和C3。计算结果诊断出最稳定的标题分子构象为C1形式。各向同性的计算分析表明与实验结果吻合良好。通过HF和DFT方法将基本振动频率与计算结果进行比较。模拟光谱的比较提供了有关计算方法描述振动模式能力的重要信息。通过时间依赖DFT方法对电子性质进行研究，例如吸收波长，激发能，偶极矩和Frontier分子轨道能。讨论了稳定化合物电子光谱中的电子结构和吸收带的分配。计算出的HOMO和LUMO能量表明分子内发生了电荷转移。基于标题化合物在不同温度下的热力学性质，已经计算出。统计热力学性质（标准热容量，标准熵和标准焓变）及其与温度的关系已从理论振动中获得。

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