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• W1975540380 startingPage "4778" @default.
• W1975540380 abstract "Copper−carbon clusters, formed by dual Nd/YAG laser vaporization, have been trapped in solid Ar at 12 K and investigated by infrared spectroscopy. Density functional calculations of a number of possible molecular structures for Cu/carbon clusters have been performed, and their associated vibrational harmonic mode frequencies and dissociation energies have been determined with a 6−311++G(3df) basis set using both B3LYP and MPW1PW91 functionals. Both computations and 13C-isotopic substitution experiments indicate that new bands observed at 1830.0 and 1250.5 cm−1 are due to the asymmetric and symmetric C═C stretching modes, respectively, in the near-linear CuC3 (X 2A′) cluster. Photoinduced 12/13C-isotopic scrambling in Cu12/13C3 clusters has also been observed. The mechanism for the photoscrambling is shown to involve the formation of a bicyclic CuC3 isomer." @default.
• W1975540380 created "2016-06-24" @default.
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• W1975540380 date "2008-05-01" @default.
• W1975540380 modified "2023-10-18" @default.
• W1975540380 title "Copper−Carbon Cluster CuC₃: Structure, Infrared Frequencies, and Isotopic Scrambling" @default.
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• W1975540380 doi "https://doi.org/10.1021/jp801111m" @default.
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