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Confinement of (HF)2in Cn (n = 60, 70, 80, 90) cages

Author : Dr Sudip Pan

Year : 2014

Publisher : Elsevier

Source Title : Chemical Physics Letters

Document Type :

Abstract

Density functional theory calculations are performed to assess the influence of con.nement on the strength of H⋯F hydrogen bond in (HF)2@Cn (n = 60, 70, 80, 90). The (HF)2 entrapping process into C60 cage is thermodynamically unfavorable whereas it is favorable in other cages. The hydrogen bond is shorter in confined cages than that in free dimer. The interaction energy between two HF units is maximum in C80 whereas the bond is the shortest in C70. It appears that in confined situation a shorter bond does not necessarily mean a stronger bond. Energy decomposition analysis and electron density analysis are performed to explain the results.