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Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants

Abstract:

Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm of QSAR/QSPR theory. Flexible topological molecular indices are chosen as independent variables in the fitting equations. The comparison with results derived from quantum mechanical calculations shows that the present approach gives better pbkp_redictions. Some possible future extensions are pointed out. © 2002 Elsevier Science Ltd. All rights reserved.

Año de publicación:

2002

Keywords:

  • QSAR/QSPR Theory
  • Flexible Molecular Descriptors
  • entropy
  • Acyclic and aromatic hydrocarbon molecules
  • Optimized correlation weights of linear graph invariants

Fuente:

scopusscopus

Tipo de documento:

Article

Estado:

Acceso restringido

Áreas de conocimiento:

  • Relación cuantitativa estructura-actividad
  • Ingeniería química

Áreas temáticas:

  • Química orgánica
  • Plantas conocidas por sus características y flores
  • Química física

Contribuidores:

Castro E.A.Castro E.A.
Pablo R. DuchowiczPablo R. Duchowicz
Toropov A.A.Toropov A.A.