H2O·HF@C70: Encapsulation Energetics and Thermodynamics

Zdeněk Slanina, Filip Uhlík, Xing Lu, Takeshi Akasaka, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review


This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H (Formula presented.) O by the IPR (isolated pentagon rule) C (Formula presented.) fullerene cage, yielding (Formula presented.) species which were synthesized and characterized recently, thus further expanding the family of fullerene endohedrals with non-metallic encapsulates. The structures were optimized at the DFT (density functional theory) M06-2X/6-31++G** level. The encapsulation energetics were further refined by the advanced B2PLYPD/6-31++G** and B2PLYPD/6-311++G** methods. After enhancement of the B2PLYPD/6-311++G** encapsulation energy for the BSSE and steric corrections, the encapsulation energy gain was obtained, as 26 kcal/mol. The equilibrium encapsulation thermodynamics were described using the M06-2X/6-31++G** partition functions. The results correspond to our previous evaluations for the water dimer encapsulation by C (Formula presented.) cages.

Original languageEnglish (US)
Article number123
Issue number3
StatePublished - Mar 2023


  • endohedral
  • fullerene
  • metallofullerene
  • stability

ASJC Scopus subject areas

  • Inorganic Chemistry


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