The first IR spectrum of a perfluorinated carbanion has been obtained in the gas phase by IRMPD spectroscopy. Quantum chemical calculations at the MP2/cc-pVTZ level were performed yielding the optimized geometries and IR spectra for a covalently bound C2F5 species and for conceivable loosely bound F (C2F4) complexes. Both the computational results and the IR characterization point to a covalent structure for the assayed species in agreement with the reactivity pattern displayed with selected neutrals. (C) 2011 Elsevier B. V. All rights reserved.
IR spectroscopy of gaseous fluorocarbon ions: The perfluoroethyl anion / Crestoni, Maria Elisa; Chiavarino, Barbara; Joel, Lemaire; Maitre, Philippe; Fornarini, Simonetta. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 398:1(2012), pp. 118-123. [10.1016/j.chemphys.2011.03.005]
IR spectroscopy of gaseous fluorocarbon ions: The perfluoroethyl anion
CRESTONI, Maria Elisa;CHIAVARINO, Barbara;FORNARINI, Simonetta
2012
Abstract
The first IR spectrum of a perfluorinated carbanion has been obtained in the gas phase by IRMPD spectroscopy. Quantum chemical calculations at the MP2/cc-pVTZ level were performed yielding the optimized geometries and IR spectra for a covalently bound C2F5 species and for conceivable loosely bound F (C2F4) complexes. Both the computational results and the IR characterization point to a covalent structure for the assayed species in agreement with the reactivity pattern displayed with selected neutrals. (C) 2011 Elsevier B. V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
