Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+-Reference-Cited by-同舟云学术

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Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+

Published:2014-08-08 Issue:9 Volume:10 Page:3807-3820
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Altun Ahmet¹,Breidung Jürgen²,Neese Frank³,Thiel Walter²

Affiliation:

1. Department of Physics, Fatih University, 34500 B.Çekmece, Istanbul, Turkey

2. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany

3. Max-Planck-Institut für Chemische Energiekonversion, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr, Germany

Funder

Volkswagen Foundation

Scientific and Technological Council of Turkey

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct500522d

Reference144 articles.

1. Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

2. Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state

3. Hydrogen-Bonding Effects on the Reactivity of [X–FeIII–O–FeIV═O] (X = OH, F) Complexes toward C–H Bond Cleavage

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