Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 32, Pages 21276-21281Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp02550e
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Funding
- Ministerio de Economia y Competitividad of Spain [CTQ2014-54306-P]
- Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) [2014SGR931]
- Generalitat de Catalunya (ICREA Academia)
- European Fund for Regional Development (FEDER) [UNGI10-4E-801]
- Interdisciplinary Centre for Mathematical and Molecular Modelling of the University of Warsaw (ICM) [G-3317]
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The behavior of the entirely unique system represented by superalkaline species incorporated into a superhalogen cage has been studied using density functional theory with hybrid functionals and the triple-xi quality basis set level of theory. The singlet ground state and triplet excited state of an FLi2@B-39 borospherene complex as well as its cationic and anionic doublet ground states have been investigated. Only the encapsulation of FLi2+ into B-39 in FLi2@ B-39(+) is a thermodynamically unfavorable process. All other systems are stabilized during encapsulation most likely via an unpaired electron delocalization process and electrostatic interaction. The calculations revealed that superhalogen and superalkaline properties inherent in the separated fragments are lost in FLi2@B-39 complexes. The applicability of vertically estimated ionization potentials and electron affinities instead of adiabatic ones for description of such systems has been demonstrated.
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