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Publikováno v:
Journal of Molecular Structure: THEOCHEM. 330:187-190
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 c
Publikováno v:
Theoretica Chimica Acta. 85:121-126
Ab initio molecular orbital calculations give small stabilization energies for the various Na(CH4)+ adducts (less than 4 kcal mol−1), but predict a stronger binding for the copper compounds (about 13 kcal mol−1). The different behaviour of Na+ an