Correlación entre la estructura de los clorofluorometanos y algunas de sus propiedades fisicoquímicas, empleando una metodología de QSPR cuántico

Abstract

Abstract:Chlorofluoromethanes are compounds with high toxicity of a harmful effect on the ozone layer that is why various investigations have been carried out on them carrying out several experimental tests which are quite expensive and pollute the environment. That is why we have looked for a better alternative to protect the ecosystem through mathematical models being the most used QSPR (Quantitative Relationship between Structure and Property). In this research work we present the results of the correlation of 15 chlorofluoromethanes molecules and some of their physicochemical properties, using QSPR quantum, which is using electronic density. By means of the bibliography the data of the physicochemical properties of said molecules were obtained, with the help of the DFT method, the electronic density was calculated in which the original orientation and the Mulliken loads were combined. Comparative graphs were made between the experimental and predicted values of all the physicochemical properties of these compounds and the R2 value was obtained, to quantify the correlation between the results and the expected results.