Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
Fecha
2017Autor
Buralli, Gabriel Jesús
Duarte, Darío J. R.
Sosa, Gladis Laura
Peruchena, Nélida María
Metadatos
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Theoretical studies on Lewis acid-base behavior of
hypervalent halogen fluorides, F3X and F5X (X = Cl, Br, I)
have been instrumental in guiding this work. We have also
examined whether the hole-lump concept explains the formation
of the F5X∙∙∙CO complexes. Calculations of proton affinities
(PA) and gas-phase basicity (GB) on hypervalent halogen
fluorides show that F3X and F5X molecules can act as Lewis
bases in gas phase. Moreover, theoretical calculations indicate
that F3X and F5X molecules can act as Lewis acids forming
stable complexes with a Lewis base as CO. The quantum
theory of atoms in molecules (QTAIM) shows that the electrostatic
interaction between the lone pair of the Lewis base
(CO) and nucleus of the hypervalent halogen atom (X) plays a
key role in stabilizing and determining the optimal geometry
of the F5X∙∙∙CO complexes, as in conventional XBs. The localized
molecular orbital energy decomposition analysis
(LMOEDA) reveals that electrostatic component plays an important
role in the stability of the FnX···CO complexes.
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