2014
DOI: 10.1021/ct500522d
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Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+

Abstract: Table S1: Key optimized distances r (in Å) and angles  (in °) obtained at the BP86, TPSS, B3LYP, BHLYP and CASSCF levels with the TZVPP basis set Table S2: Key optimized distances r (in Å) and angles  (in °) of sextet and quartet 3 at the B3LYP/TZVPP level for the lowest state of each symmetry Table S3: Comparison of previous and present results for the computed energies (kcal/mol) of the stationary points Table S4: CC reaction profiles (kcal/mol) using UHF reference orbitals Table S5: CC reaction profiles (… Show more

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Cited by 108 publications
(126 citation statements)
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References 137 publications
(290 reference statements)
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“… although the present single‐surface GRRM calculations provided more stationary points. In agreement with previous studies, the FeO + ( 6 Σ, 4 Φ) + H 2 reactants initially form the 6,4 [H 2 ·FeO] + ‐type reactant complex, whose structures are different between the two spin states: a planar C 2 v symmetric side‐on complex on the sextet surface while a non‐planar side‐on C s symmetric complex on the quartet surface. These two complexes can convert into the 6,4 [HFeOH] + ‐type intermediates through the hydrogen‐transfer transition states, respectively.…”
Section: Resultssupporting
confidence: 90%
See 1 more Smart Citation
“… although the present single‐surface GRRM calculations provided more stationary points. In agreement with previous studies, the FeO + ( 6 Σ, 4 Φ) + H 2 reactants initially form the 6,4 [H 2 ·FeO] + ‐type reactant complex, whose structures are different between the two spin states: a planar C 2 v symmetric side‐on complex on the sextet surface while a non‐planar side‐on C s symmetric complex on the quartet surface. These two complexes can convert into the 6,4 [HFeOH] + ‐type intermediates through the hydrogen‐transfer transition states, respectively.…”
Section: Resultssupporting
confidence: 90%
“…The electronic structure calculations were performed at the DFT levels of B3LYP/6‐311++G(3df, p) for FeO + + H 2 , B3LYP/6‐311G(d, p) for FeO + + CH 4 , and B3LYP/6‐311 + G(d) for Mu + + OCS, respectively, using the Gaussian 09 program package since previous theoretical studies were mostly done at these levels. It is worth mentioning that the accuracy of the B3LYP calculation for the FeO + + H 2 reaction have been previously examined by comparing to the CCSD(T) calculation results combined with basis set extrapolation . The “external” keyword option implemented in the Gaussian 09 code was used to interface the mixed‐spin potential energy surface calculations.…”
Section: Computational Proceduresmentioning
confidence: 99%
“…A recent extensive benchmark study of H-abstraction by an iron-oxo species recommended the usage of UB3LYP as the best functional for such systems 54. …”
mentioning
confidence: 99%
“…The second reaction we studied is FeO + insertion into the hydrogen molecule. This process is part of the more general reaction FeO + +H 2 →Fe + +H 2 O . It is known that the iron oxide cation FeO + is a remarkable oxidant, capable of transferring oxygen to very unreactive species such as dihydrogen or methane in the gas phase.…”
Section: Resultsmentioning
confidence: 99%