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

Abstract

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.

Precise control of single-phenanthrene junction’s conductance

“…table 12 in Ref. [44]. The aromaticity of the phenanthrene with single phenyl spreads charge deficiency all over the central benzene ring.…”

Data Analysis in Chemistry and Bio-Medical Sciences

“…The issue focuses on the development and application of different theoretical algorithms combining chemoinformatics, computational chemistry, bioinformatics, and data analysis methods. In the issue, we present a total of 18 papers with full versions of the communications presented at the conference as well as papers of other authors worldwide (direct submissions) [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18]. …”

“…The team lead by Marrero-Ponce [10], from the University of San Francisco, Ecuador (*), published a paper about graph derivative indices (GDIs). This report examines the interpretation of the GDIs from three different perspectives (i.e., in structural, steric, and electronic terms).…”