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应用密度泛函理论(DFT),在6-31+G(d)水平上对脂肪醛酮的分子结构几何优化和量化计算。将量子化学计算的部分结果引入分子的拓扑结构中,构建新型分子量子拓扑指数(NQT),然后研究脂肪醛酮的沸点量子拓扑化学的变化规律.同时将NQT与Gibbs自由能(G)、恒容摩尔热容(CV)、配分函数(lgQ)结合起来建立脂肪醛酮色谱保留指数的定量模型。其沸点模型相关系数R>0.99,色谱保留指数模型相关系数R>0.98,并用随机抽样法、留一法(LOO)验证,证明所建模型稳健、合理、有效。本文将量子化学方法与拓扑学方法结合起来,使拓扑方法中某些经验数值上升为理论数值,从而推动拓扑化学的进步。该方法有望在物质的QSPR/QSAR研究中推广。
Geometrical optimization and quantification of the molecular structure of fatty aldehydes and ketones using density functional theory (DFT) at the 6-31 + G (d) level. A new molecular quantum topological index (NQT) was constructed by introducing some of the results of quantum chemistry calculations into the topological structure of molecules, and then the variation of the boiling point quantum topological chemistry of fatty aldehydes and ketones was studied. At the same time, NQT, Gibbs free energy (G) Volumetric heat capacity (CV) and partition function (lgQ) were combined to establish a quantitative model of chromatographic retention index of fatty aldehydes and ketones. The boiling point model correlation coefficient R> 0.99, the chromatographic retention index model correlation coefficient R> 0.98, and using random sampling, leaving one method (LOO) verification, proves that the model is robust, reasonable and effective. In this paper, quantum chemistry and topological methods are combined to make certain empirical values of the topological methods rise to theoretical values, thus promoting the progress of topological chemistry. This method is expected to be promoted in QSPR / QSAR studies of substances.