Lorentz JÄNTSCHI (lori) works ?id=293
- [id] => 293
- [recorddate] => 2016:08:26:14:12:12
- [lastupdate] => 2016:08:26:14:12:12
- [type] => article
- [place] => Constanţa, România
- [subject] => chemistry - computational; chemistry - organic; engineering - nanoscience; mathematics - modeling
- [relatedworks] =>
- 0 (highest):
- Correlation study among boiling temperature and heat of vaporization, ?id=294
- Nano-quantitative structure-property relationship modeling on C42 fullerene isomers, ?id=296
- 4 (some):
- Models of monovalent ions dissolved in water, ?id=295
- [file] => ?f=293
- [mime] => application/pdf
- [size] => 201406
- [pubname] => Ovidius University Annals of Chemistry
- [pubinfo] => de Gruyter
- [pubkey] => ISSN 1583-2430, eISSN 2286-038X
- [workinfo] => 27(2): 73-80, DOI: 10.1515/auoc-2016-0010
- [year] => 2016
- [title] => Szeged Matrix Property Indices as descriptors to characterize fullerenes
- [authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ
- [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.
- [keywords] => nano structure-property relationship; C40 fullerene; C42 fullerene; Szeged Matrix Property Indices (SMPI)