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.
|