Universidad de Granada
Facultad de Ciencias



Abstract: (Chemical Abstract 2009, : )


A theoretical study of the complexes formed by systems with electron deficient and electron excessive carbon atoms has been carried out using DFT and ab initio methods up to CCSD(T)/aug-cc-pVTZ computational level. Stable complexes with interaction energies between -6.0 and -22.8 kJ mol-1 have been obtained that correspond to weak C...C interactions. The Atoms in Molecules analysis of the complexes has confirmed the presence of these interactions. Natural Energy Decomposition Analysis (NEDA) and electron localization function (ELF) analysis have been performed to gain further insight into the nature of the interaction. Polarization is the most important stabilizing term in these complexes.

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