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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >Vibrational spectroscopic studies and computational study of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
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Vibrational spectroscopic studies and computational study of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

机译：5-氯-N-（4,5-二氢-1H-咪唑-2-基）-2,1,3-苯并噻二唑-4-胺的振动光谱研究和计算研究

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摘要

The solid phase Fourier transform infrared (FTIR) and Fourier transform (FT) Raman spectral analysis of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (5CDIBTA) was carried out along with Restricted Hartree-Fock (RHF) and density functional theory (DFT) calculations (B3LYP) with the 6-31G (d, p) basis set. The thermodynamic functions of the above molecule were also performed using the RHF and DFT methods. Natural bond order analysis of the title molecule was also carried out. A detailed interpretation of the vibrational spectra of the compound has been made on the basis of the calculated potential energy distribution (PED). The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occurs within the molecule. Comparison of the observed fundamental vibrational frequencies of the molecule and calculated results by RHF and DFT methods indicates that B3LYP is best fit for molecular vibrational problems. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibration modes.
机译：5-氯-N-（4,5-二氢-1H-咪唑-2-基）-2,1,3-苯并噻二唑-4的固相傅里叶变换红外（FTIR）和傅里叶变换（FT）拉曼光谱分析在6-31G（d，p）的基础上，进行了氨基胺（5CDIBTA）以及限制性Hartree-Fock（RHF）和密度泛函理论（DFT）计算（B3LYP）。上述分子的热力学功能也使用RHF和DFT方法进行。还进行了标题分子的自然键序分析。根据计算出的势能分布（PED）对化合物的振动光谱进行了详细的解释。计算出的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能量表明，电荷转移发生在分子内。比较观察到的分子基本振动频率和通过RHF和DFT方法计算的结果表明，B3LYP最适合解决分子振动问题。模拟光谱与实验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。

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