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Exploring effective factors on energy data of some benzofuran derivatives

机译：探索一些苯并呋喃衍生物的能量数据有效因素

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摘要

Benzofuran derivatives have many useful applications. Computational quantum chemistry method was used to study the relationship between energy data and molecular properties of the 5,6-dihydroxy-2-methyl-1-benzofuran-3-carboxylate derivatives (molecules 3a-3f). Results indicate that there is a good relationship between intramolecular hydrogen bond lengths and energy data of these molecules. Also, X-ray of molecule 3e was used to compare experimental and computational geometrical parameters. Chemical hardness, chemical potential and electronegativity values were calculated to recognize relation between energy data and reactivity of these molecules. Atomic net charges and molecular electrostatic potential values were employed for better insight regarding energy data of the molecules. Electronic charge densities were calculated using atoms in molecules method. The correlation coefficients between experimental and computational C-13 NMR chemical shifts were examined. Total spinspin coupling constant and its components were evaluated to understand the contribution of these properties in energy data of the molecules. The relation between energy data of the molecules and aromaticity of the rings was also determined.
机译：苯并呋喃衍生物有许多有用的应用。使用计算量子化学方法研究5,6-二羟基-2-甲基-1-苯并呋喃-3-羧酸酯衍生物的能量数据与分子特性的关系（分子3a-3f）。结果表明，这些分子的分子内氢键长度和能量数据之间存在良好的关系。而且，用于比较实验和计算几何参数的分子3e的X射线。计算化学硬度，化学电位和电负极值，以识别这些分子的能量数据与反应性之间的关系。采用原子净电荷和分子静电电位值，以更好地了解分子能量数据。使用分子法中的原子计算电子电荷密度。检查了实验性和计算C-13 NMR化学位移之间的相关系数。评估总Spinspin耦合常数及其组分以了解这些性质在分子能量数据中的贡献。还确定了分子的能量数据与环的芳香性之间的关系。

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