BIS(PHOSPHINE)NICKELACYCLOPENTANE - AN INVESTIGATION BY LOCAL SPIN-DENSITY THEORY

We present here for the first time a self-consistent (local spin density) calculation of the electronic structure of a four-coordinated nickelacyclopentane complex (bis(phosphine)nickelacyclopentane). Three low-lying electronic configurations appear to be important for the chemistry of the complex, namely two1A singlets with square-planar and tetrahedral structures and a3B tetrahedral state, which might be responsible for a low-spin-high-spin equilibrium. Implications for the complex degradation pattern have been discussed in terms of these three states. The possibility of a square-planar-tetrahedral interconversion has been analyzed and its possible importance in the decomposition pathway discussed. © 1990, American Chemical Society. All rights reserved.