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Spectroscopic and Electronic Structure Studies of the Diamagnetic Side-On CuII-Superoxo Complex Cu(O2)[HB(3-R-5-iPrpz)3]: Antiferromagnetic Coupling versus Covalent Delocalization
Abstract
Magnetic, vibrational, and optical techniques are combined with density functional calculations to elucidate the electronic structure of the diamagnetic mononuclear side-on CuII-superoxo complex. The electronic nature of its lowest singlet/triplet states and the ground-state diamagnetism are explored. The triplet state is found to involve the interaction between the Cu xy and the superoxide pi v * orbitals, which are orthogonal to each other. The singlet ground state involves the interaction between the Cu xy and the in-plane superoxide pi v * orbitals, which have a large overlap and thus strong bonding. The ground-state singlet/triplet states are therefore fundamentally different in orbital origin and not appropriately described by an exchange model. The ground-state singlet is highly delocalized with no spin polarization.
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Cites
Multicopper oxidases and oxygenases
Solomon, E. I., Sundaram, U. M., & Machonkin, T. E. (1996) · Chemical Reviews · doi:10.1021/cr950046o · Cited by 3,664
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Prigge, S. T., Mains, R. E., Eipper, B. A., & Amzel* **, L. M. (2000) · Cellular and Molecular Life Sciences · doi:10.1007/pl00000763 · Cited by 460
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Copper Active Sites in Biology
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Self-citationReactivity of Dioxygen−Copper Systems
Lewis, E. A., & Tolman, W. B. (2004) · Chemical Reviews · doi:10.1021/cr020633r · Cited by 1,294
Dioxygen Binds End-On to Mononuclear Copper in a Precatalytic Enzyme Complex
Prigge, S. T., Eipper, B. A., Mains, R. E., & Amzel, L. M. (2004) · Science · doi:10.1126/science.1094583 · Cited by 419
Methane to Methanol: Structure–Activity Relationships for Cu-CHA
Pappas, D. K., Borfecchia, E., Dyballa, M., Pankin, I. A., Lomachenko, K. A., Martini, A., Signorile, M., Teketel, S., Arstad, B., Berlier, G., et al. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b06472 · Cited by 371
Synthetic Fe/Cu Complexes: Toward Understanding Heme-Copper Oxidase Structure and Function
Adam, S. M., Wijeratne, G. B., Rogler, P. J., Diaz, D. E., Quist, D. A., Liu, J. J., & Karlin, K. D. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00074 · Cited by 264
Metadata
- Authors
- Chen, P., Root, D. E., Campochiaro, C., Fujisawa, K., & Solomon, E. I.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-12-13
- Volume
- 125
- Issue
- 2
- Pages
- 466-474
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2078349137
- Cited by
- 159
- References
- 2
- FWCI
- 6.17
- Type
- journal article
- Language
- en
- Open access
- closed
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