Anion-encapsulating fullerenes behave as large anions: a DFT study

Physical Chemistry Chemical Physics : PCCP
Therese Davis Della, Cherumuttathu H Suresh

Abstract

M06L/6-311++G(d,p)//M06L/6-31G(d,p) level density functional theory studies show that the endohedral reaction of C60 with X- (X = F, Cl, Br, OH, NH2, NO2, CN, and ClO) is exothermic by 37.8-65.2 kcal mol-1. The exothermic character of the reaction is drastically reduced in polar and nonpolar solvents due to the lack of direct solvation influence on the encapsulated anion. In all X-@C60, the occupied frontier molecular orbitals (FMOs) are located on X- while the energy levels of FMOs centered on C60 are very similar to those of the C60- radical anion. Molecular electrostatic potential (MESP) analysis of X-@C60 revealed that the negative character of the MESP minimum (Vmin) on the carbon cage increases by ∼72 fold compared to C60, which is very similar to the enhancement in the negative MESP observed on the C60- radical anion. The MESP data and quantum theory of atoms in molecules (QTAIM) analysis of charge, electron delocalization index, and Laplacian of bond critical point (bcp) support significant electron sharing from the anion to the carbon atoms of the fullerene cage, which makes the cage behave like a very large anion in a closed shell configuration. The data are also supportive of a multicenter charge-shift type of bondin...Continue Reading

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Citations

Mar 12, 2019·Physical Chemistry Chemical Physics : PCCP·Andre Nicolai PetelskiGladis Laura Sosa
Feb 3, 2021·Physical Chemistry Chemical Physics : PCCP·Sebastian Anila, Cherumuttathu H Suresh
Sep 14, 2021·Physical Chemistry Chemical Physics : PCCP·Sebastian Anila, Cherumuttathu H Suresh
Aug 17, 2021·Angewandte Chemie·Mithun C MadhusudhananKana M Sureshan
Dec 10, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Gibu GeorgeMiquel Solà

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Software Mentioned

QTAIM
AIMAll
Gaussian09
MESP
M06L

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