Generation of ‘Bare’ FeF +  by CF Bond Activation in the Gas Phase and Evaluation of Thermochemical Data. Short communication | Zendy

Schröder Detlef | Zendy; Hrušák Jan | Zendy; Schwarz Helmut | Zendy

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Generation of ‘Bare’ FeF + by CF Bond Activation in the Gas Phase and Evaluation of Thermochemical Data. Short communication

Author(s) -

Schröder Detlef,

Hrušák Jan,

Schwarz Helmut

Publication year - 1992

Publication title -

helvetica chimica acta

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.74

H-Index - 82

eISSN - 1522-2675

pISSN - 0018-019X

DOI - 10.1002/hlca.19920750706

Subject(s) - chemistry , bond dissociation energy , hexafluorobenzene , bond energy , thermochemistry , fourier transform ion cyclotron resonance , gas phase , dissociation (chemistry) , pseudopotential , ab initio , mass spectrometry , ab initio quantum chemistry methods , bond length , analytical chemistry (journal) , computational chemistry , atomic physics , molecule , organic chemistry , physics , chromatography

The title compound FeF + has been generated in a Fourier ‐transform ion‐cyclotron‐resonance mass spectrometer via CF bond activation by reacting hexafluorobenzene with bare FeO + . Bracketing experiments provide a bond‐dissociation energy (BDE) for FeF + of 86 < BDE < 101 kcal/mol. High‐level CAS‐MCSCF pseudopotential ab initio calculation, including 501036 electronic configurations, predict a BDF(Fe + F) of 100.9 kcal/mol.

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