Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

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...

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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: MDPI AG 2016-05-01
Series:International Journal of Molecular Sciences
Subjects:
discrete derivative
GDIs
derivative indices
structural interpretation
reactivity
activation entropy
17O-RMN
free valence
resonance energy
Online Access:http://www.mdpi.com/1422-0067/17/6/812

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http://www.mdpi.com/1422-0067/17/6/812

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