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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0018-B281-C Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0018-B289-B
Genre: Journal Article

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ct400248e_si_001.pdf (Supplementary material), 108KB
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 Creators:
Gámez, José Antonio1, Author           
Yañez, Manuel2, Author
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1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Departamento de Química, Módulo 13, Facultad de Ciencias, Universidad Autónoma de Madrid, Cantoblanco, ES-28049, Madrid, Spain, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2013-03-272013-11-062013-12-10
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ct400248e
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 5 Volume / Issue: 9 (12) Sequence Number: - Start / End Page: 5211 - 5215 Identifier: Other: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832