Abstract
The electric field and gradient (EFG) at N sites was calculated for neutral TCNQ and Cs 2 TCNQ 3 using point charge models derived from an ab-initio calculation. The lattice, molecular and polarization contributions to EFG are negligible when compared with the changes observed in the EFG upon complex formation. These results show that the variation found in the EFG at the N atoms upon complex formation reflects essentially the changes in population of the different N valence orbitals.
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