Ibon Alkorta, Maxime Ferrer, Goar Sánchez-Sanz, Felipe Reviriego, José Elguero
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引用次数: 0
Abstract
The thermodynamic properties of 778 azaboles, including the known pyrazaboles, imidazaboles, and triazaboles, have been theoretically calculated at the CBS-QB3 level. Pólya enumeration theorem was used to determine the number of skeletons of azaboles (237 neutral systems), followed by an exploration and generation of the whole space of N–H tautomers. The experimental X-ray geometries, B–C and B–N distances and folding angles, were compared with those of the calculated geometries. Using Free-Wilson (or absence-presence) matrices and multiple regression analysis, the fragments’ contribution to different enthalpies was calculated. Finally, a machine learning model based on Gaussian Process Regression has been created to predict the ΔH°f of the azaboles together with their structural characteristics.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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