The structure of the MCN+ and MNC+ isomer cations are studied at the CAS level using extended Gaussian basis sets: all systems in question can be said to be linear and stable by geometry optimization. Yhe MRPT2 method snables us to evaluate near Moller-Plesset and Epstein-Nesbet energies to less than 0.01 a.u. and predict binding energies decreasing from scandium but remaining positive even for the copper compounds in spite of the closed-shell structure of the Cu+ cation. The isocyanide isomers are found to be more stable than the cyanide ones for the scandium and copper products, wheras those of iron have quite close total energies.
Complexation of transition metal cations (Sc+, Fe+, Cu+) by one cyanide radical
ANGELI, Celestino;
2000
Abstract
The structure of the MCN+ and MNC+ isomer cations are studied at the CAS level using extended Gaussian basis sets: all systems in question can be said to be linear and stable by geometry optimization. Yhe MRPT2 method snables us to evaluate near Moller-Plesset and Epstein-Nesbet energies to less than 0.01 a.u. and predict binding energies decreasing from scandium but remaining positive even for the copper compounds in spite of the closed-shell structure of the Cu+ cation. The isocyanide isomers are found to be more stable than the cyanide ones for the scandium and copper products, wheras those of iron have quite close total energies.File in questo prodotto:
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