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The electronic structure and the photochemistry of copper formate clusters Cu(I)2(HCO2)3- and Cu(II)n(HCO2)2n+1-, n ≤ 8, are investigated in the gas phase using UV/Vis spectroscopy in combination with quantum chemical calculations. A clear difference in the spectra of clusters with Cu(I) and Cu(II) copper ions is observed. For the Cu(I) species, transitions between copper d and s/p orbitals are recorded. For stoichiometric Cu(II) formate clusters, the spectra are dominated by copper d-d transitions and charge transfer excitations from formate to the vacant copper d orbital. Calculations reveal the existence of several energetically low-lying isomers, and the energetic position of the electronic transitions depends strongly on the specific isomer. The oxidation state of the copper centers governs the photochemistry. In Cu(II)(HCO2)3-, fast internal conversion into the electronic ground state is observed, leading to statistical dissociation; for charge transfer excitations, specific excited state reaction channels are observed in addition, like formyl radical loss. In Cu(I)2(HCO2)3-, the system relaxes to a local minimum on an excited state potential energy surface and might undergo fluorescence or reach a conical intersection to the ground state, in both cases providing substantial energy for statistical decomposition. Alternatively, a Cu(II)(HCO2)3Cu(0)- biradical structure is formed in the excited state, which gives rise to the photochemical loss of a neutral copper atom.
This article was published in the following journal.
Name: Chemistry (Weinheim an der Bergstrasse, Germany)
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Neutral or negatively charged ligands bonded to metal cations or neutral atoms. The number of ligand atoms to which the metal center is directly bonded is the metal cation's coordination number, and this number is always greater than the regular valence or oxidation number of the metal. A coordination complex can be negative, neutral, or positively charged.
Flavoproteins that catalyze reversibly the reduction of carbon dioxide to formate. Many compounds can act as acceptors, but the only physiologically active acceptor is NAD. The enzymes are active in the fermentation of sugars and other compounds to carbon dioxide and are the key enzymes in obtaining energy when bacteria are grown on formate as the main carbon source. They have been purified from bovine blood. EC 126.96.36.199.
Unstable isotopes of copper that decay or disintegrate emitting radiation. Cu atoms with atomic weights 58-62, 64, and 66-68 are radioactive copper isotopes.
P-type ATPases which transport copper ions across membranes in prokaryotic and eukaryotic cells. They possess a conserved CYSTEINE-HISTIDINE-SERINE (CPx) amino acid motif within their transmembrane helices that functions in cation translocation and catalytic activation, and an N-terminal copper-binding CxxC motif that regulates enzyme activity. They play essential roles in intracellular copper homeostasis through regulating the uptake, efflux and storage of copper ions, and in cuproprotein biosynthesis.
A carbon-nitrogen ligase that catalyzes the formation of 10-formyltetrahydrofolate from formate and tetrahydrofolate in the presence of ATP. In higher eukaryotes the enzyme also contains METHYLENETETRAHYDROFOLATE DEHYDROGENASE (NADP+) and METHENYLTETRAHYDROFOLATE CYCLOHYDROLASE activity.