Quantitative Structure-Property Relationship for Critical Temperature of Alkenes with Quantum-Сhemical and Topological Indices
Rao Huoyu, Zhu Zhiqiang, Jiang Guofang, Zhanggao Le, Xu Zhenzhen · Russian Journal of Physical Chemistry A · 2022
Abstract Quantitative structure-property relationship (QSPR) is developed between critical temperature and molecular structural descriptors of alkenes. Molecular structural descriptors of alkenes consist of quantum-chemical parameters and molecular topological indices. 58 alkenes and 45 alkenes are randomly selected as training set and test set. The quantum-chemical parameters are calculated by Gaussian-16 software. Geometrical optimization and frequency analysis are carried on density functional theory (DFT) under 6-311g(d,p) basis set. The molecular topological indices are calculated via AlvaDesc. Linear equation is obtained with stepwise multiple regression method. Five parameters, such as Ehomo, piPC01, MAXDN, HATS3s, and R5u, have been confirmed to make a significant contribution to the critical temperature of alkenes via Student t-test and Fisher F-test, on account of the multiple regression coefficient (R) is 0.9993. The critical temperatures of 45 alkenes in external validation set are calculated and then compared with experimental values. This five-parameters’s QSPR model is verified to have perfect ability to predict critical temperature of alkenes.