Nanoquantitative Structure-Property Relationship Modeling on C42 Fullerene Isomers

The interest of scientists in nanostructures has been increased in the last years and proper methods for their assessment are needed. in silico methods 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 c42 fullerene isomers were obtained and their characteristics are presented. furthermore,the best performing model obtained on c42 fullerene isomers was validated on c40 fullerene isomers. © 2016 sorana d. bolboacə and lorentz jäntschi.