Novel topological index F based on incidence matrix

Area of Science:

• Computational chemistry
• Cheminformatics
• Mathematical chemistry

Background:

• Quantitative structure-property relationship (QSPR) studies are crucial for predicting chemical compound properties.
• Existing topological indices may not fully capture complex molecular interactions.
• There is a need for novel molecular descriptors that incorporate diverse chemical information.

Purpose of the Study:

• To define a new topological index, F, based on molecular matrices (L, W, X).
• To evaluate the efficacy of the new index F and derived indices in QSPR modeling.
• To explore the application of these indices to hetero-atom-containing organic and inorganic compounds.

Main Methods:

• Definition of the novel topological index F = LWX, utilizing incidence matrix W and matrices L, X.
• Calculation of vertex (C(i)) and chemical bond ((m)F(ij)) values based on F.
• Derivation of serial indices: (m)F(v), (m)F(b), and F(w).
• Application of these indices in developing QSPR models.

Main Results:

• The novel topological index F successfully accounts for molecular properties, chemical environments, and vertex interactions.
• Good QSPR models were achieved for hetero-atom-containing organic and inorganic compounds using index F.
• Derived indices ((m)F(v), (m)F(b), F(w)) also demonstrated successful application in QSPR with strong correlations.

Conclusions:

• The newly defined topological index F offers a robust descriptor for molecular structure.
• The F index and its derivatives are effective tools for QSPR analysis.
• These indices show promise for predicting properties of diverse chemical compounds.