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Theoretical study of species formed by IA and IB metals or ions and a CN ligand |
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| Authors: | Lotfi Bouslama, Abdelali Daoudi, H l ne Mestdagh, Christian Rolando,Mich le Suard |
| Affiliation: | aEcole Normale Supérieure, Département de Chimie, Laboratoire de l 'Activation Moléculaire, 24 rue Lhomond, 75231 Paris Cedex OS, France bFaculté des Sciences de Fès, Déparlement de Chimie, B.P. 1796, Fès Atlas, Maroc |
| Abstract: | Multireference second-order perturbation calculations have been carried out for copper and sodium complexes involving one CN ligand. Neutral compounds are strongly linked, cyanides M-CN being more stable than isocyanides M-NC (M = Cu, Na) as in the case of the pair HCN/HNC. Cations are much less strongly linked, Cu-NC− being predicted to be the only system having a fairly bound structure, at variance with the dominance of the cyanide form in the HCN+/HNC+ pair. |
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