<abstract xmlns="http://www.w3.org/1999/xhtml">Fullerenes are class of allotropes of carbon organized as closed cages or tubes of carbon atoms. The fullerenes with small number of atoms were not frequently investigated. This paper presents a detailed treatment of total strain energy as function of structural feature extracted from isomers of C40 fullerene using Szeged Matrix Property Indices (SMPI). The paper has a two-fold structure. First, the total strain energy of C40 fullerene isomers (40 structures) was linked with SMPI descriptors under two scenarios, one which incorporate just the SMPI descriptors and the other one which contains also five calculated properties (dipole moment, scf-binding-energy, scf-core-energy, scf-electronic-energy, and heat of formation). Second, the performing models identified on C40 fullerene family or the descriptors of these models were used to predict the total strain energy on C42 fullerene isomers. The obtained results show that the inclusion of properties in the pool of descriptors led to the reduction of accurate linear models. One property, namely scf-binding-energy proved a significant contribution to total strain energy of C40 fullerene isomers. However, the top-three most performing models contain just SMPI descriptors. A model with four descriptors proved most accurate model and show fair abilities in prediction of the same property on C42 fullerene isomers when the approach considered the descriptors identified on C40 as the predicting descriptors for C42 fullerene isomers.</abstract>

Fullerenes are class of allotropes of carbon organized as closed cages or tubes of carbon atoms. The fullerenes with small number of atoms were not frequently investigated. This paper presents a detailed treatment of total strain energy as function of structural feature extracted from isomers of C40 fullerene using Szeged Matrix Property Indices (SMPI). The paper has a two-fold structure. First, the total strain energy of C40 fullerene isomers (40 structures) was linked with SMPI descriptors under two scenarios, one which incorporate just the SMPI descriptors and the other one which contains also five calculated properties (dipole moment, scf-binding-energy, scf-core-energy, scf-electronic-energy, and heat of formation). Second, the performing models identified on C40 fullerene family or the descriptors of these models were used to predict the total strain energy on C42 fullerene isomers. The obtained results show that the inclusion of properties in the pool of descriptors led to the reduction of accurate linear models. One property, namely scf-binding-energy proved a significant contribution to total strain energy of C40 fullerene isomers. However, the top-three most performing models contain just SMPI descriptors. A model with four descriptors proved most accurate model and show fair abilities in prediction of the same property on C42 fullerene isomers when the approach considered the descriptors identified on C40 as the predicting descriptors for C42 fullerene isomers.

Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

Technical University of Cluj-Napoca, Department of Physics and Chemistry, 103-105 Muncii Bldv., RO-400641, Cluj-Napoca,

Babeş-Bolyai University, Doctoral Studies - Chemistry, 11 Arany Janos str., RO-400028, Cluj-Napoca,

Iuliu Haţieganu University of Medicine and Pharmacy, Department of Medical Informatics and Biostatistics, 6 Louis Pasteur str., RO-400349, Cluj-Napoca,

Ovidius University Annals of Chemistry

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

{"article-title":"Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes"}

Fullerenes are class of allotropes of carbon organized as closed cages or tubes of carbon atoms. The fullerenes with small number of atoms were not frequently...

Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

Online veröffentlicht: 23. Dez. 2016

Seitenbereich: 73 - 80

Eingereicht: 18. Apr. 2016

Akzeptiert: 20. Juli 2016

DOI: https://doi.org/10.1515/auoc-2016-0010

Schlüsselwörter
nano structure-property relationship, C fullerene, C fullerene, Szeged Matrix Property Indices (SMPI)

© 2016 Ovidius University Press

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Details zum Zusatzmaterial

Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

Online veröffentlicht: 23. Dez. 2016

Seitenbereich: 73 - 80

Eingereicht: 18. Apr. 2016

Akzeptiert: 20. Juli 2016

DOI: https://doi.org/10.1515/auoc-2016-0010

Schlüsselwörternano structure-property relationship, C fullerene, C fullerene, Szeged Matrix Property Indices (SMPI)

© 2016 Ovidius University Press

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Details zum Zusatzmaterial

Schlüsselwörter
nano structure-property relationship, C fullerene, C fullerene, Szeged Matrix Property Indices (SMPI)