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

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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.

Área temática

  • Fin de la pobreza

autores

  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Cesar H. Zambrano
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    F Javier Torres
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Huong Le Thi Thu
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Jorge L. Muñiz Olite
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Liliana Vázquez Infante
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Luis M. Artiles Martínez
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Maykel Cruz-Monteagudo
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Oscar Martínez-Santiago
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Ricardo Vivas-Reyes
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Stephen J. Barigye
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Yovani Marrero-Ponce

Publicado en

  • International Journal of Molecular Sciences Revistas

fecha de publicación

  • junio 2016

Identidad

Identificador de objeto digital (DOI)

  • https://doi.org/10.3390/ijms17060812

Identificador único PubMed

  • 27240357

Información adicional de documento

Volumen

  • 17

Cuestión

  • 6