Ab initio investigation of the electron structure in bis-Cu+ acetylene and vinylidene complexes |
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Authors: | N. M. Vitkovskaya V. G. Bernshtein F. K. Schmidt |
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Affiliation: | (1) State University, 664003 Irkutsk, USSR |
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Abstract: | [Cu(-C2H2)2]+, [Cu(-CCH2)2]+ and [Cu(-C2H2) (-CCH2]+ complexes have been studied by the ab initio double-zeta basis set method. It has been established that all calculated compounds are stable to decomposition into two C2H2 molecules and Cu+ cation and into one C2H2 molecules and the respective monocomplex. Calculation results suggest the possibility of intramolecular acetylene-vinylidene rearrangement in the coordination sphere of Cu+.
ab initio : [Cu(-C2H2)2]+, [Cu(-CCH2)2]+, [Cu(-C2H2) (-CCH2)]+. C2H2 Cu+ C2H2 . - Cu+. |
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