Intermolecular energy, structure and stability of regular stacks of tetrathiafulvalene (TTF) and tetracyanoquinodimethane (TCNQ): erratum

Lattice energy, structure and stability of three-dimensional tetrathiafulvalenium 7,7,8,8-tetracyanoquinodimethanide (TTF–TCNQ) models with segregated and mixed stacks

“…~$ Williams & Wallwork (1968). atom-atom potentials (Govers, 1981(Govers, , 1982. In this way we obtained a crude minimum with values of the structural parameters, around which we constructed smaller ranges for the final run.…”

“…Only the observed structures of TTF and TCNQ segregated stacks with longitudinal molecular slip could be predicted and not the observed TTF stacks with eclipsed configuration and TCNQ stacks slipped transversally. Furthermore, recent correction of an error in these calculations (Govers, 1982) certainly does not improve this situation and one could doubt seriously of the separate minimization for intra-and interstack parameters. Therefore we decided to apply the observed TTF and TCNQ stack structures in our P2~/e model and to vary simultaneously interstack parameters and the intrastack molecular distance in our C2/m model.…”