title: Gold(I) Fluorohalides: Theory and Experiment.
abstract: The anionic trifluoromethylgold(I) derivatives [CF3AuX]-, which have been prepared and isolated as their [PPh4]+salts in good yield, undergo thermally induced difluorocarbene extrusion in the gas phase, giving rise to the mixed gold(I) fluorohalide complexes [F-Au-X]-(X=Cl, Br, I). These triatomic species have been detected by tandem mass spectrometry (MS2) experiments and their properties have been analyzed by DFT methods. The CF2extrusion mechanism from the Au-CF3moiety serves as a model for the CF2insertion into the Au-F bond, since both reactivity channels are connected by the microreversibility principle.
authors.affiliation: Instituto de Síntesis Química y Catálisis Homogénea (iSQCH), CSIC-Universidad de Zaragoza, C/ Pedro Cerbuna 12, 50009, Zaragoza, Spain.
authors.forename: Miguel
authors.initials: M
authors.lastname: Baya
authors.affiliation: Instituto de Síntesis Química y Catálisis Homogénea (iSQCH), CSIC-Universidad de Zaragoza, C/ Pedro Cerbuna 12, 50009, Zaragoza, Spain.
authors.forename: Alberto
authors.identifier: http://orcid.org/0000-0003-2260-676X
authors.initials: A
authors.lastname: Pérez-Bitrián
authors.affiliation: Instituto de Síntesis Química y Catálisis Homogénea (iSQCH), CSIC-Universidad de Zaragoza, C/ Pedro Cerbuna 12, 50009, Zaragoza, Spain.
authors.forename: Sonia
authors.initials: S
authors.lastname: Martínez-Salvador
authors.affiliation: Instituto de Síntesis Química y Catálisis Homogénea (iSQCH), CSIC-Universidad de Zaragoza, C/ Pedro Cerbuna 12, 50009, Zaragoza, Spain.
authors.forename: José M
authors.identifier: http://orcid.org/0000-0003-0341-7699
authors.initials: JM
authors.lastname: Casas
authors.affiliation: Instituto de Síntesis Química y Catálisis Homogénea (iSQCH), CSIC-Universidad de Zaragoza, C/ Pedro Cerbuna 12, 50009, Zaragoza, Spain.
authors.forename: Babil
authors.identifier: http://orcid.org/0000-0001-9045-5102
authors.initials: B
authors.lastname: Menjón
authors.affiliation: Instituto de Ciencia de Materiales de Aragón (ICMA), CSIC-Universidad de Zaragoza, C/ Pedro Cerbuna 12, 50009, Zaragoza, Spain.
authors.forename: Jesús
authors.identifier: http://orcid.org/0000-0003-3514-2570
authors.initials: J
authors.lastname: Orduna
keywords: difluorocarbene; gold carbenoids; gold fluorides; organogold compounds; trifluoromethyl compounds