Matrix reactions of copper atoms and ozone molecules. Infrared spectrum of CuO

Abstract

Nitrogen matrix reactions of alkaline earth metal atoms with ozone: Infrared spectra of the alkaline earth metal oxide molecules J. Chem. Phys. 62, 2320 (1975); 10.1063/1.430757Matrix reactions of alkali metal atoms with ozone: Infrared spectra of the alkali metal ozonide moleculesThe matrix reactions of copper atoms with ozone have been studied by infrared spectroscopy. Two products were found in the initial deposit: CuO,. which has a strong absorption at 802.3 cm -I, and CuO, which has its main feature, corresponding to the 6'CU l6 0 isotopic species, at 628.0 cm-I in solid argon. Copper atom reactions with oxygen-18,enriched ozone samples were used to obtain species identifications. The CuO J absorption was very similar in frequency and isotopic splitting behavior to alkali and alkaline earth metal ozonide species previously studied in matrices. The CuO frequency is in good agreement with gas phase measurements which put the ground state CuO vibrational fundamental at 631.3 cm-I • Temperature cycling of the Cu-O J matrices leads to CuO. formation by the secondary reaction of CuO with unreacted ozone.

Structures and Electronic Properties of Cu3On (n = 1–6) Clusters using ab initio Monte Carlo Simulations

“…The structures and electronic properties of copper oxide clusters have been examined experimentally. [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] Recently, the structures and electronic properties of Cu n O n clusters with n = 1-8 have been studied using ab initio Monte Carlo (MC) simulations and density functional theory (DFT) calculations. 25 The large fraction of an electron of copper atoms of these copper oxide clusters is expected to react EPRF precursor.…”

“…The structures and electronic properties of copper oxide clusters have been examined experimentally . Recently, the structures and electronic properties of Cu n O n clusters with n = 1–8 have been studied using ab initio Monte Carlo (MC) simulations and density functional theory (DFT) calculations .…”

Formation and characterization of the CuO5, CuO4 and CuO4− complexes in solid argon

“…Two structural isomers with CuO 3 stoichiometry were experimentally characterized. 3,24,25 An anion photoelectron spectroscopic study suggested that the observed CuO 3 species in the gas phase is due to a (O 2 )CuO complex, 24 while a copper ozonide complex was assigned in solid matrices. 3,25 Theoretical calculations found that the planar (O 2 )CuO structure with a side-on bonded O 2 ligand is more stable than the copper ozonide isomer.…”

“…3,24,25 An anion photoelectron spectroscopic study suggested that the observed CuO 3 species in the gas phase is due to a (O 2 )CuO complex, 24 while a copper ozonide complex was assigned in solid matrices. 3,25 Theoretical calculations found that the planar (O 2 )CuO structure with a side-on bonded O 2 ligand is more stable than the copper ozonide isomer. [25][26][27][28][29] Stable structures of the CuO 4 species have also been the subject of several studies.…”

“…24 The copper bisdioxygen complex was also reported in early matrix isolation studies, which assigned a 1109 cm À1 absorption in solid argon to the Cu(O 2 ) 2 complex with two equivalent O 2 fragments. 3,30 However, this absorption was proposed to originate from the (CuOO)(O 2 ) 2 complex in a late matrix isolation study. 25 As for the CuO 5 species, anion photoelectron spectroscopic study suggests that the observed CuO 5 species in the gas phase is due to an O 2 solvated (O 2 )CuO complex, 24 while a Cu(Z 2 -O 2 )(Z 2 -O 3 ) complex structure with side-on bonded O 2 and O 3 ligands was predicted to be the most stable structure of CuO 5 using the spin-polarized GGA method with plane-wave basis sets.…”