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QSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes

Abstract:

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.

Año de publicación:

2004

Keywords:

  • coordination compounds
  • Nearest neighboring codes
  • QSPR
  • Enthalpy of formation from elements
  • optimization of correlation weights of local graph invariants

Fuente:

scopusscopus

Tipo de documento:

Article

Estado:

Acceso restringido

Áreas de conocimiento:

  • Relación cuantitativa estructura-actividad
  • Química teórica

Áreas temáticas de Dewey:

  • Ciencias de la computación
Procesado con IAProcesado con IA

Objetivos de Desarrollo Sostenible:

  • ODS 9: Industria, innovación e infraestructura
  • ODS 12: Producción y consumo responsables
  • ODS 7: Energía asequible y no contaminante
Procesado con IAProcesado con IA

Contribuidores:

Nesterova A.I.Nesterova A.I.
Castro E.A.Castro E.A.
Pablo R. DuchowiczPablo R. Duchowicz
Nazarov A.U.Nazarov A.U.
Fernandez F.M.Fernandez F.M.
Toropov A.A.Toropov A.A.