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<p>Based on the successive 1,3-dipolar cycloaddition of (PH<sub>2</sub>CH<sub>2</sub>)NCN(CH<sub>2</sub>PH<sub>2</sub>) to C<sub><i>n</i></sub> fullerene cages with <i>n</i> = 20, 50, 60, and 70, polarizability, electrophilicity, and electronic structure of the multipincer fullerenes were explored. By comparing quantum-chemically calculated values of polarizability with those obtained from an additive scheme, a formula was obtained to explain the mean polarizability as a function of the number of addends. A comparison of the total and partially local density of states indicated that multipincer fullerenes have a narrower band gap than their parents, and the p-orbitals have significant contributions to the total DOS. Overall, LUMO orbitals are predominantly localized on the C skeleton of the fullerene, while HOMO molecular orbitals are delocalized across the pincer addends. They have larger electrophilicities than the perfect fullerenes, and the polarizability values for multipincer fullerenes increase with adducts.</p>

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A correlation between the additive and quantum-chemically obtained polarizability values of multipincer fullerenes

  • 期刊论文

  • 发表日期：

    2025年12月23日

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  • Maryam Anafcheh,
  • Liana Parseghian

摘要

Based on the successive 1,3-dipolar cycloaddition of (PH2CH2)NCN(CH2PH2) to Cn fullerene cages with n = 20, 50, 60, and 70, polarizability, electrophilicity, and electronic structure of the multipincer fullerenes were explored. By comparing quantum-chemically calculated values of polarizability with those obtained from an additive scheme, a formula was obtained to explain the mean polarizability as a function of the number of addends. A comparison of the total and partially local density of states indicated that multipincer fullerenes have a narrower band gap than their parents, and the p-orbitals have significant contributions to the total DOS. Overall, LUMO orbitals are predominantly localized on the C skeleton of the fullerene, while HOMO molecular orbitals are delocalized across the pincer addends. They have larger electrophilicities than the perfect fullerenes, and the polarizability values for multipincer fullerenes increase with adducts.