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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >NBO, conformational, NLO, HOMO-LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods
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NBO, conformational, NLO, HOMO-LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods

机译：用量子计算方法对1-苯基-1-丙醇进行NBO，构象，NLO，HOMO-LUMO，NMR和电子光谱研究

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摘要

In this study, FT-IR, FT-Raman, NMR and UV spectra of 1-phenyl-1-propanol, an intermediate of antidepressant drug fluoxetine, has been investigated. The theoretical vibrational frequencies and optimized geometric parameters have been calculated by using HF and density functional theory with the hybrid methods B3LYP, B3PW91 and 6-311+G(d,p)/6-311++G(d,p) basis sets. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. H-1 and C-13 NMR spectra were recorded and chemical shifts of the molecule were compared to TMS by using the Gauge-Independent Atomic Orbital (GIAO) method. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are performed using HF and DFT methods. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. NLO properties related to polarizability and hyperpolarizability are also discussed. (C) 2014 Elsevier B.V. All rights reserved.
机译：在这项研究中，已研究了抗抑郁药氟西汀的中间体1-苯基-1-丙醇的FT-IR，FT-Raman，NMR和UV光谱。通过使用HF和密度泛函理论以及混合方法B3LYP，B3PW91和6-311 + G（d，p）/ 6-311 ++ G（d，p）基础集来计算理论振动频率和优化的几何参数。已经发现理论振动频率与相应的实验数据非常吻合。记录H-1和C-13 NMR光谱，并使用不依赖于量规的原子轨道（GIAO）方法将分子的化学位移与TMS进行比较。使用HF和DFT方法对电子和光学性质，吸收波长，激发能，偶极矩和前沿分子轨道能进行了研究。还计算了不同温度下的热力学性质（热容量，熵和焓）。进行NBO分析以描绘局部键和孤对之间的电荷转移。已经使用Fukui功能研究了分子的局部反应性。还讨论了与极化率和超极化率有关的NLO性质。 （C）2014 Elsevier B.V.保留所有权利。

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