CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings
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The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved.
Keywords:CH/pi interaction / DFT / MP2 / chelate
Source:Inorganica Chimica Acta, 2006, 359, 13, 4427-4430
- Elsevier Science Sa, Lausanne