Diels-Alder cycloaddition of cyclopentadiene to C60 and Si60 and their endohedral Li+ counterparts
Text Complet
Article10rev1nothighlighted.pdf
Sol·licita còpia a l'autor de l'article
En omplir aquest formulari esteu demanant una còpia de l'article dipositat al repositori institucional (DUGiDocs) al seu autor o a l'autor principal de l'article. Serà el mateix autor qui decideixi lliurar una còpia del document a qui ho sol•liciti si ho creu convenient. En tot cas, la Biblioteca de la UdG no intervé en aquest procés ja que no està autoritzada a facilitar articles quan aquests són d'accés restringit.
Compartir
Both silicon and carbon are elements located in the group 14 on the periodic table. Despite some similarities between these two elements, differences in reactivity are important, and whereas carbon is a central element in all known forms of life, silicon is barely found in biological systems. Here, we investigate the Diels-Alder cycloaddition reaction of cyclopentadiene (CP) and cyclopentasildiene (CPSi) with fullerenes C60, Li+@C60, Si60, and Li+@Si60 using Density Functional Theory (DFT) methods. The results reveal distinct kinetic and thermodynamic trends that govern reactivity and selectivity. For C60, the [6,6] pathway is kinetically and thermodynamically favored, whereas for Si60, the [5,6] pathway is preferred thermodynamically but not kinetically. Introduction of lithium cations increases the reactivity of both C60 and Si60. Energy decomposition analysis unveils the importance of the components of the interaction energy between the CPSi and the corresponding fullerenes. The findings provide insights into the interplay of electronic structure, substrate reactivity, and fullerene electrophilicity in cycloaddition reactions
Tots els drets reservats