NEW SULFUR-BRIDGED AND SELENIUM-BRIDGED COPPER CLUSTERS - AB-INITIO CALCULATIONS ON [CU2NSEN(PH3)(M)] CLUSTERS

The synthesis of new, medium‐sized copper clusters with unusual structures and a successful combination of experiment and theoretical calculation—this is offered by the present communication. The reaction of CuAc with PR2R′ (R, R′  Et, Ph) and E(SiMe3)2 (E  S, Se) leads to the clusters 1–4. Several of these might be intermediates in the synthesis of larger cluster complexes. The structure of [Cu12Se6(PH3)8] calculated by ab initio methods agrees with the structure of 1 within the limits of the methods. (Formula Presented.) Copyright © 1994 by VCH Verlagsgesellschaft mbH, Germany