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H2O.HF@C70: Encapsulation Energetics and Thermodynamics

Publication at Faculty of Science |
2023

Abstract

This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H2O by the IPR (isolated pentagon rule) C-70 fullerene cage, yielding H2O.HF@C-70 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-84 cages.