title: Charting No-Man's Land in d(0) Transition Metal Six-Coordination: Structure Predictions for the Complexes
abstract: Unusual structures between octahedral and trigonal-prismatic are found by density functional calculations for the "simple" six-coordinate d(0) title complexes. While a distorted octahedron is still slightly lower in energy than a prismatic structure for [WCl(5)CH(3)], intermediate structures start to appear for [WCl(4)(CH(3))(2)] (see picture). In the case of [WCl(3)(CH(3))(3)], prismatic arrangements are already more favorable. These and many related compounds should be accessible experimentally.
authors.affiliation: Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany).
authors.initials: M
authors.lastname: Kaupp