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[FAAF] (A = O, S, Se, Te) or How Electrostatic Interactions Influence the Nature of the Chemical Bond

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons104533

Gámez,  José Antonio
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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ct400248e_si_001.pdf
(Supplementary material), 108KB

Citation

Gámez, J. A., & Yañez, M. (2013). [FAAF] (A = O, S, Se, Te) or How Electrostatic Interactions Influence the Nature of the Chemical Bond. Journal of Chemical Theory and Computation, 9(12), 5211-5215. doi:10.1021/ct400248e.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0018-B281-C
Abstract
The present contribution analyzes the special bonding situation of the [FAAF] anions (A = O, S, Se, Te), where the addition on an extra charge turns the covalent A–A bond of the neutral into a charge-shift (CS) bond. By means of theoretical calculations, we demonstrate that electrostatic interactions produced by negative point charges can transform the covalent A–A bond in the A2+ cation into a CS one. Consequently, the electric field created by the fluorine atoms can be behind the unusual bonding situation of [FAAF], showing how electrostatic interactions can influence and alter the nature of the chemical bond.