Chemistry Department, College of Sciences, Shiraz University, Shiraz 71454, Iran.
J Mol Model. 2011 Aug;17(8):2017-27. doi: 10.1007/s00894-010-0902-6. Epub 2010 Dec 14.
In this research, electric field gradient (EFG), which is the first derivative of electric field, is applied for evaluation of aromaticity of 89 cyclic organic compounds. In our calculations, DFT procedure (b3lyp) with basis set 6-311++G has been employed, and the obtained electronic structures and frequency test has been done for optimized geometries. The aromaticity evaluated for these compounds by EFG procedure is successfully compared with other well-known indices in literature, especially with nuclear independent chemical shift (NICS). These comparisons show that EFG method of assessment of aromaticity can be used as a rather valid procedure for this purpose. Flexibility and simplicity of EFG make this method a rather easy procedure for assessment of aromaticity. Since EFG method of aromaticity evaluation does not need specific programming and it can be done by known software such as Gaussian, therefore, the availability for everyone to calculate desired aromaticity by this method is one of attractive feature of it similar to NICS.
在这项研究中，我们应用电场梯度（EFG），即电场的一阶导数，来评估 89 种环状有机化合物的芳香性。在我们的计算中，采用了 DFT 程序（b3lyp）和基组 6-311++G，并对优化后的几何结构进行了电子结构和频率测试。通过 EFG 程序评估这些化合物的芳香性与文献中其他著名指数，特别是核独立化学位移（NICS）进行了成功比较。这些比较表明，EFG 方法评估芳香性可以作为一种相当有效的方法。EFG 方法的灵活性和简单性使得这种方法成为评估芳香性的一种相当简单的方法。由于 EFG 方法的芳香性评估不需要特定的编程，并且可以通过 Gaussian 等已知软件来完成，因此，每个人都可以使用这种方法来计算所需的芳香性，这是它与 NICS 相似的一个吸引人的特点。
