Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
Eine Plattform für die Wissenschaft: Bauingenieurwesen, Architektur und Urbanistik
Predicting reaction rate constants of ozone with organic compounds from radical structures
Abstract The reaction rate constants of ozone with organic compounds in the atmosphere were predicted by a quantitative structure–activity relationship (QSAR) model. Density functional theory (DFT) calculations, for the first time, were carried out on the radicals from organic compounds, at the UB3LYP level of theory with 6-31G(d) basis set. A set of quantum chemical descriptors calculated from the radicals, the energy of the highest occupied molecular orbital of beta spin states (E βHOMO), the molecular average polarizability (α), and the total energy (E T), were used to build the general QSAR model for aliphatic compounds, applying the genetic algorithm (GA) technique and support vector machine (SVM) regression. The root mean square errors (RMSE) are 0.680 for the training set (68 compounds), 0.777 for the validation set (36 compounds) and 0.709 for the test set (35 compounds). Investigated results indicate that the SVM model given here has good predictivity for aliphatic compounds.
Graphical abstract Three quantum chemical descriptors derived from the radicals of corresponding chemicals by DFT/UB3LYP level of theory can be well used to predict reaction rate constants of ozone with 139 aliphatic compounds in the atmosphere. Display Omitted Highlights ► A new SVM model was developed for ozone reaction rate constants . ► Molecular descriptors were calculated from the radicals. ► Only three descriptors were used in the SVM model. ► Calculating descriptors from radicals is feasible.
Predicting reaction rate constants of ozone with organic compounds from radical structures
Abstract The reaction rate constants of ozone with organic compounds in the atmosphere were predicted by a quantitative structure–activity relationship (QSAR) model. Density functional theory (DFT) calculations, for the first time, were carried out on the radicals from organic compounds, at the UB3LYP level of theory with 6-31G(d) basis set. A set of quantum chemical descriptors calculated from the radicals, the energy of the highest occupied molecular orbital of beta spin states (E βHOMO), the molecular average polarizability (α), and the total energy (E T), were used to build the general QSAR model for aliphatic compounds, applying the genetic algorithm (GA) technique and support vector machine (SVM) regression. The root mean square errors (RMSE) are 0.680 for the training set (68 compounds), 0.777 for the validation set (36 compounds) and 0.709 for the test set (35 compounds). Investigated results indicate that the SVM model given here has good predictivity for aliphatic compounds.
Graphical abstract Three quantum chemical descriptors derived from the radicals of corresponding chemicals by DFT/UB3LYP level of theory can be well used to predict reaction rate constants of ozone with 139 aliphatic compounds in the atmosphere. Display Omitted Highlights ► A new SVM model was developed for ozone reaction rate constants . ► Molecular descriptors were calculated from the radicals. ► Only three descriptors were used in the SVM model. ► Calculating descriptors from radicals is feasible.
Predicting reaction rate constants of ozone with organic compounds from radical structures
Yu, Xinliang (Autor:in) / Yi, Bing (Autor:in) / Wang, Xueye (Autor:in) / Chen, Jianfang (Autor:in)
Atmospheric Environment ; 51 ; 124-130
16.01.2012
7 pages
Aufsatz (Zeitschrift)
Elektronische Ressource
Englisch