Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water

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

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Water monomer and dimer encapsulations into D2(22)-C84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G∗∗ level, and it is found that the monomer and dimer storage in C84 yields an energy gain of 10.7 and 17.4 kcal mol-1, respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06-2X/6-31G∗∗ and M06-2X/6-31++G∗∗ molecular data. Under high-temperature/high-pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2O)2@C84-to-H2O@C84 ratio is close to 1:2.

Original languageEnglish (US)
Pages (from-to)1109-1111
Number of pages3
JournalChemPhysChem
Volume17
Issue number8
DOIs
StatePublished - Apr 18 2016

Keywords

  • cluster compounds
  • computational chemistry
  • fullerenes
  • hydrogen bonds
  • water chemistry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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