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- W2090836839 abstract "Copper complexes of pyrazine (1,4-C4H4N2), pyrimidine (1,3-C4H4N2), and pyridazine (1,2-C4H4N2) are produced in laser-vaporization supersonic molecular beams and studied by pulsed-field ionization zero electron kinetic energy (ZEKE) spectroscopy and second-order Møller-Plesset perturbation theory. Both σ and π complexes are considered by these ab initio calculations; only σ structures are identified in these experiments. Adiabatic ionization energies and metal-ligand vibrational frequencies of the σ complexes are measured from the ZEKE spectra. Metal-ligand bond dissociation energies of these complexes are obtained from a thermochemical cycle. The ionization energies follow the trend of Cu pyridazine (43054cm−1)<Cu pyrimidine (45332cm−1)<Cu pyrazine (46038cm−1); the bond energies are in the order of Cu pyridazine (56.2kJmol−1)>Cu pyrazine (48.5kJmol−1)∼Cu pyrimidine (46.4kJmol−1). The stronger binding of pyridazine is due to its larger electric dipole moment and possibly bidentate binding." @default.
- W2090836839 created "2016-06-24" @default.
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- W2090836839 date "2006-07-05" @default.
- W2090836839 modified "2023-10-17" @default.
- W2090836839 title "Pulsed-field ionization electron spectroscopy and <i>ab initio</i> calculations of copper-diazine complexes" @default.
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- W2090836839 doi "https://doi.org/10.1063/1.2213968" @default.
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