Theoretical study of the relative energy of two isomers of dehydropyrazaboles

The fluoro and chloro derivatives of two isomers of dehydropyrazaboles have been studied by means of DFT methods (M06-2X/aug-cc-pVDZ). The total number of isomers has been deduced using the Pólya enumeration theorem. All the derivatives with only fluorine or chlorine atoms (84 pairs each) or combining both substituents (1782 pairs of molecules) have been calculated. The relative stability obtained as the difference of the enthalpy has been analyzed with linear correlations and machine learning methods. Excellent results are obtained with the later methods.