Nanoquantitative Structure-Property Relationship Modeling on C₄₂Fullerene Isomers

Abstract

The interest of scientists in nanostructures has been increased in the last years and proper methods for their assessment are needed.In silicomethods found their usefulness in the replacement of experimental evaluation and are successfully used as efficient alternatives for estimation and prediction of compound’s properties or activities. In this paper, it is shown that a Quantitative Structure-Property Relationship method is proper to be applied also on nanostructures. Based on computational experiment, several models to describe the total strain energy of C42fullerene isomers were obtained and their characteristics are presented. Furthermore, the best performing model obtained on C42fullerene isomers was validated on C40fullerene isomers.

Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

“…The best prediction is obtained when the descriptors identified to belong to the most accurate models on C40 congeners are used to predict the same property, namely total strain energy, on C42 congeners. This result is similar with the previously reported results [18]. The analysis of Eq (3) and Eq (4) showed lower values of the coefficients in prediction model compared with estimation model but without any change of the sign (as + or -) of the coefficients.…”

“…The most accurate models reported on C42 fullerene isomers able to estimate and predict the total strain energy using SMPI descriptor as previously reported [18] No significant difference in regard of correlation coefficients was observed when Eq(7) was compared with Eq(8) ( Table 8). All other cases showed significant higher correlation coefficients as the number of equation increased (Table 8).…”

“…According with this model, the total strain energy of C40 and C42 fullerene congeners is explained by electronegativity and atomic number as atomic property of the compounds, having geometric and topologic component. One of the fourth descriptors seen in the most accurate model, namely IJUGE, was also identified as descriptor linked with the total strain energy in the previously reported study on C42 congeners [18]. (6) on C42…”

“…Halogenated C40 cage has been identified as a good candidate for hydrogen storage [15] while all C40 fullerene isomers were found to be highly aromatized at the polyvalent anionic states [16]. * Corresponding author: phone: +40750774506; e-mail: sbolboaca@umfcluj.ro A nano-quantitative structure-property relationship modeling on C42 fullerene isomers showed the ability of Szeged Matrix Property Indices (SMPI [17]) as structural descriptors to fit the total strain energy [18]. The aim of this study was to assess the estimation degree for total strain energy derived in the context of continuum elasticity theory on a pool of structural descriptors and respectively structural and property descriptors.…”

Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors

“…The workflow is represented in the next figure (Figure 1). After the Gaussian program made the calculations based on the 39 methods selected, a family of molecular descriptors (FMPI-Fragmental Matrix Property Indices) [23] was also calculated to evaluate the degree of similarity between the methods. The results were submitted to cluster, PCA, and other statistical analyses.…”