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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach
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Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach

机译：3,6-二氯-4-甲基哒嗪和3,6-二氯哒嗪-4-羧酸的dft法分子结构，振动光谱，自然键轨道和热力学分析

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Vibrational spectral analysis of the molecules 3,6-dichloro-4-methylpyridazine (DMP) and 3,6-dichloropyridazine-4-carboxylic acid (DPC) was carried out using FT-IR and FT-Raman spectroscopic techniques. The molecular structure and vibrational spectra of DMP and DPC were obtained by the density functional theory (DFT) method, using B3LYP functional, with 6-311++G(d,p) basis set. A detailed interpretation of the Infrared and Raman spectra of the two molecules were reported based on potential energy distribution (FED). The theoretically predicted FTIR and FT-Raman spectra of the titled molecules have been simulated and were compared with the experimental spectra. Determination of electric dipole moment (mu) and hyperpolarizability beta(0) helps to study the non-linear optical (NLO) behavior of DMP and DPC. Stability of the molecules arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. C-13 and H-1 NMR spectra were recorded and C-13 and H-1 NMR chemical shifts of the molecules were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compounds was also recorded in the region 200-1100 nm and electronic properties, HOMO (Highest Occupied Molecular Orbitals) and LUMO (Lowest Unoccupied Molecular Orbitals) energies were measured by time-dependent TD-DFT approach. Charge density distribution and site of chemical reactivity of the molecule have been studied by mapping electron density isosurface with molecular electrostatic potential (MESP). (C) 2014 Elsevier B.V. All rights reserved.
机译：使用FT-IR和FT-Raman光谱技术对分子3,6-二氯-4-甲基哒嗪（DMP）和3,6-二氯哒嗪-4-羧酸（DPC）进行了振动光谱分析。 DMP和DPC的分子结构和振动光谱通过密度泛函理论（DFT）方法，使用B3LYP泛函，以6​​-311 ++ G（d，p）为基集获得。根据势能分布（FED）报道了这两种分子的红外光谱和拉曼光谱的详细解释。模拟了理论上预测的标题分子的FTIR和FT-拉曼光谱，并与实验光谱进行了比较。电偶极矩（mu）和超极化率beta（0）的确定有助于研究DMP和DPC的非线性光学（NLO）行为。已经使用自然键轨道（NBO）分析了超共轭相互作用，电荷离域引起的分子稳定性。记录C-13和H-1 NMR光谱，并使用非标距原子轨道（GIAO）方法计算分子的C-13和H-1 NMR化学位移。还记录了化合物在200-1100 nm范围内的紫外可见光谱，并通过时变TD-DFT方法测量了电子性质，HOMO（最高占据分子轨道）和LUMO（最低未占据分子轨道）的能量。通过用分子静电势（MESP）绘制电子密度等值面，研究了分子的电荷密度分布和化学反应性的位点。 （C）2014 Elsevier B.V.保留所有权利。

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