QSPR MODELING OF ENTHALPIES OF FORMATION FROM ELEMENTS OF COORDINATION COMPOUNDS BY CORRELATION WEIGHTING OF NEAREST NEIGHBORING CODES
Eduardo A. CastroINIFTA, División Química Téorica, Departamento de Química, Facultad de Ciencias Exactas, UNLP, Suc. 4, C.C. 16, La Plata 1900, ArgentinaPablo R. DuchowiczINIFTA, División Química Téorica, Departamento de Química, Facultad de Ciencias Exactas, UNLP, Suc. 4, C.C. 16, La Plata 1900, ArgentinaFrancisco M. FernándezINIFTA, División Química Téorica, Departamento de Química, Facultad de Ciencias Exactas, UNLP, Suc. 4, C.C. 16, La Plata 1900, ArgentinaAndrey A. ToropovUzbekistan Academy of Sciences, Algorithm-Engineering Institute, 700125, 25 F. Khodjaev Street, Tashkent, UzbekistanA.I. NesterovaUzbekistan Academy of Sciences, Algorithm-Engineering Institute, 700125, 25 F. Khodjaev Street, Tashkent, UzbekistanAzizbek U. NazarovUzbekistan Academy of Sciences, Algorithm-Engineering Institute, 700125, 25 F. Khodjaev Street, Tashkent, Uzbekistan
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Аннотация
We have obtained the enthalpies of formation from elements of a representative set of 158 coordination compounds resorting to the QSPR theory. The basic variables to determine the regression equations are the correlation weights of the nearest neighboring codes. Both linear and quadratic fitting relationships were determined as well as an optimal exponent method. Statistical parameters are quite satisfactory and they show the suitability of this sort of methodology to predict molecular enthalpies of formation.
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