Theoretical study of the relationship between Wiener, Padmakar-Ivan, and Szeged topological indices in contrast to energy, electric moments and partition coefficient of armchair polyhex carbon nanotubes with various circumference and fixed lengths

Esmat Mohammadinasab, Mohammad Goodarzi

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The use of theoretical tools for the molecular modeling of physicochemical processes and chemical reaction is one of the main distinctive characteristics of modern chemistry. Topological indices have attracted more attention from theoretical chemists and others and have become the focus of computational chemistry. Chemical graph theory is a branch of mathematics which combines graph theory and chemistry and has been extensively applied to predicting the physical properties of small molecules through Quantitative Structure Property Relationship (QSPR). Quantum chemical calculations are thus an attractive source of new molecular descriptors, which can, in principle, express all of the electronic and geometric properties of molecules and their intractions. Electric moments and energies of molecules are examples of quantum chemical descriptors used in QSPR studies. In this study, the relationship between some of the topological indices such as Wiener, Padmakar-Ivan, Szeged indices and partition coefficient (Log P) in contrast to the electric moments and energy (kJmol -1) of some armchair polyhex carbon nanotubes TUVC6[2p,q] with various circumference and fixed lengths are represented. Each nanotube is optimized at the level of the Becke3, Lee-Yang-Parr (B3LYP) method, using the 3-21G standard basis set. The relationship between topological and quantum chemical descriptors are discussed in this study.

Original languageEnglish (US)
Pages (from-to)550-563
Number of pages14
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume19
Issue number6
DOIs
StatePublished - Aug 1 2011

Fingerprint

Carbon Nanotubes
circumferences
electric moments
partitions
Carbon nanotubes
Graph theory
carbon nanotubes
graph theory
Molecules
coefficients
Computational chemistry
Molecular modeling
chemistry
computational chemistry
molecules
Nanotubes
energy
Chemical reactions
mathematics
Physical properties

Keywords

  • electric moment
  • Log P
  • Nanotubes
  • topological indices

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

Cite this

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