BIELECTRONIC DENSITIES: ANALYSIS AND APPLICATIONS IN MOLECULAR STRUCTURE AND CHEMICAL REACTIVITY

A topological index is a real number associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity, or biological activity. The concept of hyper Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials was established in chemical graph theory based on vertex degrees. It is reported that these indices are useful in the study of anti-inflammatory activities of certain chemical networks. In this paper, we study carbon nanotube networks which are motivated by molecular structure of regular hexagonal lattice and also studied interconnection networks which are motivated by molecular structure of a chemical compound SiO4. We determine hyper Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials for some important class of carbon nanotube networks, dominating oxide network, dominating silicate network, and regular triangulene oxide network.

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ChemInform Abstract: THE CHEMICAL REACTIVITY AND MOLECULAR STRUCTURE OF 4,6-DINITRO-2-(2,4,6-TRINITROPHENYL)BENZOTRIAZOLE 1-OXIDE. A NEW HETEROCYCLIC SUPER-ELECTROPHILE

Chemischer Informationsdienst ◽

10.1002/chin.198405190 ◽

1984 ◽

Vol 15 (5) ◽

Author(s):

R. A. RENFROW ◽

M. J. STRAUSS ◽

S. COHEN ◽

E. BUNCEL

Keyword(s):

Molecular Structure ◽

Chemical Reactivity

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The axial coordination in subphthalocyanines: Geometrical and electronic aspects

Journal of Porphyrins and Phthalocyanines ◽

10.1002/jpp.338 ◽

2001 ◽

Vol 05 (06) ◽

pp. 491-499 ◽

Cited By ~ 21

Author(s):

V. R. FERRO ◽

J. M. GARCÍA DE LA VEGA ◽

C. G. CLAESSENS ◽

L. A. POVEDA ◽

R. H. GONZÁLEZ-JONTE

Keyword(s):

Molecular Structure ◽

Theoretical Calculations ◽

Chemical Reactivity ◽

Ring Expansion ◽

Axial Ligand ◽

Apical Position ◽

Axial Coordination ◽

Small Influence ◽

Reactive Center ◽

Half Wave

Theoretical calculations were performed for studying the electronic molecular structure of axial subphthalocyanine (SubPc) derivatives. The intermolecular SubPc interactions were also investigated at theoretical level using adequate models. These models represent the interaction of one Cl (OR)-SubPc with the surrounding molecules through the Cl atom as well as the interaction of the Cl -SubPc with an incoming diiminoisoindole group in the first steps of the open ring reaction. The SubPc complexes with more electronegative atoms than Cl heteroatoms in apical positions are more pyramidal than Cl -SubPc. The B–X and B–Np are the most sensitive macrocycle positions with respect to the axial substitutions in SubPcs. The B–X bond has an elevated polarity and seems to correlate with the chemical reactivity of these compounds. The theoretical calculations of the near-frontier orbitals reveal an outstanding energetic and structural homogeneity along the studied series which is in correspondence with the fact that the axial ligand has only a small influence on the position of the maximum bands in UV-vis spectra as well as in the first half-wave potentials for oxidative processes. The study of the intermolecular interactions give information about their influence on the molecular structure of the axial complexes of the SubPcs. The characterization of the interaction of one Cl -SubPc with a pyrrol containing group may be useful in the understanding of the mechanism of the ring expansion reactions. In general, the present results indicate that the apical position may be a critical reactive center both for redox and axial substitution processes.

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