M(CN)2 Species (M = Be, Mg, Ca, Sr, Ba): Cyanides, Nitriles, or Neither?

Inorganic Chemistry

Volumn 35, Issue 8, 1996, Pages 2247-2252

  Kapp, Cheerjürgen ^a   Schleyer, Paul V R ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001272618     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9511837     Document Type: Article

References (48)

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43. 2 isomer; MP4SDTQ//MP2 + ZPE; see text). These values are only an estimation of the stabilities, since the energy of the CN· radical cannot be calculated exactly by the Møller-Plesset perturbation theory, due to large spin contamination (calc, 101.9 kcal/mol; exp, 88.1 kcal/mol): (a) Baker, J. J. Chem. Phys. 1989, 91, 1789. (b) Baker, J. Chem. Phys. Lett. 1988, 152, 227.
44. 2 isomer; MP4SDTQ//MP2 + ZPE; see text). These values are only an estimation of the stabilities, since the energy of the CN· radical cannot be calculated exactly by the Møller-Plesset perturbation theory, due to large spin contamination (calc, 101.9 kcal/mol; exp, 88.1 kcal/mol): (a) Baker, J. J. Chem. Phys. 1989, 91, 1789. (b) Baker, J. Chem. Phys. Lett. 1988, 152, 227.
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48. - -containing species also reveal significant fluxionality. See for example: Meot-Ner, M.; Cybulski, S M : Scheiner, S., Liebman, J. J. Phys. Chem. 1988, 92, 2738.