TY - JOUR

T1 - Highly Hydroxylated Buckminsterfullerene Complexes with an Endohedral Iodide Anion

AU - Бедрина, Марина Евгеньевна

AU - Семенов, Сергей Георгиевич

AU - Суясова, Марина Вадимовна

AU - Седов, Виктор Петрович

AU - Титов, Анатолий Владимирович

PY - 2023/7/25

Y1 - 2023/7/25

N2 - 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.

AB - 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.

UR - https://pubs.acs.org/doi/10.1021/acs.jpca.3c03206

UR - https://www.mendeley.com/catalogue/99f1138f-17bd-3e5a-9015-efa40da56e7d/

U2 - 10.1021/acs.jpca.3c03206

DO - 10.1021/acs.jpca.3c03206

M3 - Article

VL - 127

SP - 6222

EP - 6226

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 30

ER -