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<p>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.</p>

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Theoretical study of the relative energy of two isomers of dehydropyrazaboles

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月5日

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  • Arturo Alcorta,
  • Maxime Ferrer,
  • Ibon Alkorta,
  • José Elguero

摘要

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.