Sproul Gordon D
Natural Sciences Division, University of South Carolina Beaufort, Beaufort, South Carolina 29909, United States.
ACS Omega. 2020 May 12;5(20):11585-11594. doi: 10.1021/acsomega.0c00831. eCollection 2020 May 26.
Scales of electronegativity values are used by chemists to describe numerous chemical features such as chemical mechanisms, bond polarity, band gap, atomic hardness, etc. While the many scales provide similar trends, all differ in their predictive quality. Confirmation of the quality of a new scale often uses a previous scale for comparison but does not use independent means to demonstrate the merits of the scale. Utilizing a table of binary compounds of known ionic, covalent, and metallic bonding characters, a means to evaluate electronegativity scales is developed here. By plotting the electronegativity values of the two bonded atoms in binary compounds of a known bonding character, a tripartite separation results that generally divides the three bond types. Using the results of graphs of this sort, the success of bonding separations of 14 different scales of electronegativity has been evaluated on the basis of three quantitative parameters that can provide a measure of the quality of the scales. Three scales, those of Allen, Martynov and Batsanov, and Nagle, have been shown to be superior in their ability to predict the expected separation of bond types. Since this scheme successfully demonstrates the ability to evaluate the quality of electronegativity scales, it can be applied to other scales to establish their effectiveness in predicting bond types in binary compounds and thus the quality of the scales. This scheme is applied to a recently published electronegativity scale to evaluate the ability to determine its quality.
化学家们使用电负性值标度来描述众多化学特征，如化学机理、键极性、带隙、原子硬度等。尽管许多标度呈现出相似的趋势，但它们在预测质量上各不相同。对新标度质量的确认通常是与之前的标度进行比较，却未采用独立的方法来证明该标度的优点。利用一张包含已知离子键、共价键和金属键特征的二元化合物表格，本文开发了一种评估电负性标度的方法。通过绘制具有已知键合特征的二元化合物中两个键合原子的电负性值，会得到一种三方分离结果，该结果通常能区分三种键型。利用这类图表的结果，基于三个能够衡量标度质量的定量参数，对14种不同电负性标度在键型分离方面的成功程度进行了评估。已证明艾伦（Allen）、马尔季诺夫和巴萨诺夫（Martynov and Batsanov）以及纳格尔（Nagle）的三种标度在预测键型预期分离方面的能力更为出色。由于该方案成功展示了评估电负性标度质量的能力，所以它可应用于其他标度，以确定它们在预测二元化合物键型方面的有效性，进而确定标度的质量。此方案被应用于最近发表的一种电负性标度，以评估确定其质量的能力。
