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Generation of ‘Bare’ FeF + by CF 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.