基于分子电性距离矢量预测PBTAs的热力学性质

Estimation of Thermodynamic Properties of PBTAs Using the Molecular Electronegativity Distance Vector

基于分子电性距离矢量构建噻蒽(TA)和75个多溴噻蒽系列化合物(PBTAs)的4种热力学性质(标准焓H0、自由能G0、恒容热容C0V和标准熵S0)的定量结构-性质相关性(QSPR)模型,根据进入模型的4个描述子可知,PBTAs中的4个结构碎片CH—,C<,—S—,—Br均影响其热力学性质,所建最佳数学模型的判定系数(R2)均为1.000,其计算值和文献值基本吻合,并经Jackknife法和LOO交互检验证明了模型的稳定性和预测能力。结果表明,电性距离矢量与多溴噻蒽热力学性质具有良好的相关性,可望在物质构效关系研究中获得广泛的应用。

Based on the molecular electronegativity distance vector, the quantitative structure--property relationship （QSPR） models of the thermodynamic properties （standard enthalpy H^0, free energy G^0, heat capacity at constant volume C^0 and standard entropy S^0） were constructed for TA and 75 PBTAs. From the four parameters of the model, it was known that the molecular structure fragments：= CH ,= C〈,-S-,-Br were all the dominant influencing factors of thermodynamic properties. The optimal bivariate correlation （Re） of these QSPR models were all 1. 000, and the calculated values were in good agreement with experimental data and favorable with literature data. The results show that the possess better predictability and robustness by Jackknifed method and cross--validation procedure. It can be expected that the molecular electronegativity distance vector will be used widely in quantitative structure--property/activity relationship research.