Highly Hydroxylated Buckminsterfullerene Complexes with an Endohedral Iodide Anion.
J Phys Chem A
; 127(30): 6222-6226, 2023 Aug 03.
Article
em En
| MEDLINE
| ID: mdl-37490580
ABSTRACT
The properties of the complexes I-@C60(OH)20 and I-@C60(OH)30 have been determined using the quantum chemical DFT PBE0 method to assess the possibility of synthesis of highly hydroxylated fullerene endo-iodides for the use in radiotherapy of different organs. The arrangement of the hydroxyl groups corresponds to the location of halogen atoms in (D5d)-C60F20 and (D3d)-C60Cl30. Negative-charged iodine is localized in the center of the fullerene cavity and has no significant influence on the IR spectra of hydroxylated fullerenes. The exothermic effect of iodide anion encapsulation in C60(OH)n (0.33 eV at n = 20; 0.03 eV at n = 30) is smaller than in C60 (0.78 eV). The energies of the lower excited singlet states computed by the TD DFT method for I-@C60(OH)n (2.11 eV at n = 20; 1.77 eV at n = 30) are larger than those for I-@C60 (1.36 eV). They indicate a low reactivity, making it possible to synthesize such complexes for medical use.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Assunto da revista:
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Federação Russa