N,N'-双芳基丙二酰胺的计算与光谱数据关联研究（第二部分）
Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II).
作者信息
Arsovski Violeta M, Božić Bojan Đ, Mirković Jelena M, Vitnik Vesna D, Vitnik Željko J, Petrović Slobodan D, Ušćumlić Gordana S, Mijin Dušan Ž
机构信息
College of Health Studies, Lole Ribara 1/2, 35230, Ćuprija, Serbia.
出版信息
J Mol Model. 2015 Sep;21(9):239. doi: 10.1007/s00894-015-2777-z. Epub 2015 Aug 21.
To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data ((1)H and (13)C NMR chemical shifts as well as FT-IR absorption frequency) applied to N,N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N,N'-bisarylmalonamides are prominent candidates for model molecules.
为补充之前的紫外研究，我们使用简单和扩展的哈米特方程以及斯温-卢普顿方程，对应用于N,N'-双芳基丙二酰胺的取代基对光谱数据（(1)H和(13)C NMR化学位移以及傅里叶变换红外吸收频率）的影响进行了定量评估。此外，采用密度泛函理论的CAM-B3LYP/6-311+G(d,p)方法研究了不同溶剂对分子几何结构及其光谱数据的影响。此外，将实验数据与理论结果进行了关联；获得了极佳的线性相关性。本文给出的总体结果表明，N,N'-双芳基丙二酰胺是模型分子的优秀候选物。
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