TY - JOUR

T1 - 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

AU - Mohammadinasab, Esmat

AU - Goodarzi, Mohammad

N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.

PY - 2011/8

Y1 - 2011/8

N2 - 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.

AB - 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.

KW - Log P

KW - Nanotubes

KW - electric moment

KW - topological indices

UR - http://www.scopus.com/inward/record.url?scp=79958158666&partnerID=8YFLogxK

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U2 - 10.1080/1536383X.2010.496059

DO - 10.1080/1536383X.2010.496059

M3 - Article

AN - SCOPUS:79958158666

VL - 19

SP - 550

EP - 563

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

SN - 1536-383X

IS - 6

ER -