Physico-Chemical and structural interpretation of discrete derivative indices on N-tuples atoms

Oscar Martínez-Santiago, Yovani Marrero-Ponce, Stephen J. Barigye, Huong Le Thi Thu, F. Javier Torres, Cesar H. Zambrano, Jorge L. Muñiz Olite, Maykel Cruz-Monteagudo, Ricardo Vivas-Reyes, Liliana Vázquez Infante, Luis M. Artiles Martínez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

5 Citas (Scopus)

Resumen

This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel’s Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms.

Idioma originalInglés estadounidense
Número de artículo812
PublicaciónInternational Journal of Molecular Sciences
Volumen17
N.º6
DOI
EstadoPublicada - jun. 2016
Publicado de forma externa

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Biología molecular
  • Espectroscopia
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Química inorgánica

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