Open AccessDensity Functional Theory Reactivity Studies on X3N@C80 (X = Sc, Gd, Lu) Fullerenes
Author(s) -
P. Selvarengan
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23082
Subject(s) - chemistry , electrophile , reactivity (psychology) , fullerene , density functional theory , fukui function , endohedral fullerene , nucleophile , cluster (spacecraft) , computational chemistry , homo/lumo , atom (system on chip) , mulliken population analysis , charge (physics) , chemical physics , crystallography , molecule , organic chemistry , physics , medicine , alternative medicine , pathology , quantum mechanics , computer science , embedded system , programming language , catalysis
Density functional theory studies have been performed to reveal the reactivity of the sites in Sc3N@C80,Gd3N@C80 and Lu3N@C80 endohedral fullerenes. The condensed Fukui functions have been calculatedusing Mulliken atomic charges. The calculations show that the carbon atom sites are in direct contactwith the endohedral cluster favourable nucleophilic attack. Similarly, the carbon atoms which areaway from the direct bonding with the cluster are favourable for the electrophilic attack. This is alsoconfirmed from the charge transfer analysis. It is noted that the spin multiplicity decides the reactivitysites and stability of the Gd3N@C80 system. The HOMO-LUMO gap value indicates that Gd3N@C80with S = 7 is stable than the S = 21 system. Finally, present studies indicate that the charge transferbetween the C80 cage and X3N plays a major role to determine the reactivity of the sites in the C80 cage.