On degree-based and frustration related topological indices of single-walled titania nanotubes

Li Yan; Yingfang Li; Sakander Hayat; Hafiz Muhammad Afzal Siddiqui; Muhammad Imran; Sarfraz Ahmad; Mohammad Reza Farahani

doi:10.1166/jctn.2016.6080

On degree-based and frustration related topological indices of single-walled titania nanotubes

Li Yan, Yingfang Li, Sakander Hayat, Hafiz Muhammad Afzal Siddiqui, Muhammad Imran, Sarfraz Ahmad, Mohammad Reza Farahani

Department of Mathematical Sciences

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

In theoretical and computational chemistry, a molecular descriptor is a numerical representation of a chemical structure while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. Valency based topological descriptors like atom-bond connectivity index and geometric-arithmetic index play an important role in the stability analysis of linear alkanes. The prediction power of frustration indices for stability of various chemical and nanostructures like fullerenes is better then some valency based topological descriptors. In this paper, certain valency based and frustration related topological descriptors for titania nanotubes are studied.

Original language	English
Pages (from-to)	9027-9032
Number of pages	6
Journal	Journal of Computational and Theoretical Nanoscience
Volume	13
Issue number	11
DOIs	https://doi.org/10.1166/jctn.2016.6080
Publication status	Published - 2016

Keywords

Atom-bond connectivity index
Bipartite edge frustration index
Bipartite vertex frustration index
Geometric-arithmetic index
Titania nanotubes

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics
Computational Mathematics
Electrical and Electronic Engineering

Access to Document

10.1166/jctn.2016.6080

Cite this

@article{fdc9f7071bda47a1962e4eae29c8d470,

title = "On degree-based and frustration related topological indices of single-walled titania nanotubes",

abstract = "In theoretical and computational chemistry, a molecular descriptor is a numerical representation of a chemical structure while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. Valency based topological descriptors like atom-bond connectivity index and geometric-arithmetic index play an important role in the stability analysis of linear alkanes. The prediction power of frustration indices for stability of various chemical and nanostructures like fullerenes is better then some valency based topological descriptors. In this paper, certain valency based and frustration related topological descriptors for titania nanotubes are studied.",

keywords = "Atom-bond connectivity index, Bipartite edge frustration index, Bipartite vertex frustration index, Geometric-arithmetic index, Titania nanotubes",

author = "Li Yan and Yingfang Li and Sakander Hayat and Siddiqui, {Hafiz Muhammad Afzal} and Muhammad Imran and Sarfraz Ahmad and Farahani, {Mohammad Reza}",

year = "2016",

doi = "10.1166/jctn.2016.6080",

language = "English",

volume = "13",

pages = "9027--9032",

journal = "Journal of Computational and Theoretical Nanoscience",

issn = "1546-1955",

publisher = "American Scientific Publishers",

number = "11",

}

TY - JOUR

T1 - On degree-based and frustration related topological indices of single-walled titania nanotubes

AU - Yan, Li

AU - Li, Yingfang

AU - Hayat, Sakander

AU - Siddiqui, Hafiz Muhammad Afzal

AU - Imran, Muhammad

AU - Ahmad, Sarfraz

AU - Farahani, Mohammad Reza

PY - 2016

Y1 - 2016

N2 - In theoretical and computational chemistry, a molecular descriptor is a numerical representation of a chemical structure while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. Valency based topological descriptors like atom-bond connectivity index and geometric-arithmetic index play an important role in the stability analysis of linear alkanes. The prediction power of frustration indices for stability of various chemical and nanostructures like fullerenes is better then some valency based topological descriptors. In this paper, certain valency based and frustration related topological descriptors for titania nanotubes are studied.

AB - In theoretical and computational chemistry, a molecular descriptor is a numerical representation of a chemical structure while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. Valency based topological descriptors like atom-bond connectivity index and geometric-arithmetic index play an important role in the stability analysis of linear alkanes. The prediction power of frustration indices for stability of various chemical and nanostructures like fullerenes is better then some valency based topological descriptors. In this paper, certain valency based and frustration related topological descriptors for titania nanotubes are studied.

KW - Atom-bond connectivity index

KW - Bipartite edge frustration index

KW - Bipartite vertex frustration index

KW - Geometric-arithmetic index

KW - Titania nanotubes

UR - http://www.scopus.com/inward/record.url?scp=85015246628&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85015246628&partnerID=8YFLogxK

U2 - 10.1166/jctn.2016.6080

DO - 10.1166/jctn.2016.6080

M3 - Article

AN - SCOPUS:85015246628

SN - 1546-1955

VL - 13

SP - 9027

EP - 9032

JO - Journal of Computational and Theoretical Nanoscience

JF - Journal of Computational and Theoretical Nanoscience

IS - 11

ER -

On degree-based and frustration related topological indices of single-walled titania nanotubes

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this