O ) , IR and Raman Studies of Poly-nuclear Carbonyls Transition Metal Carbonyls : A DFT Application


DFT implemented in ADF 2012.01 was used to know about the relative spatial displacements of three/four metals and the surrounding12 terminal and bridging CO groups in 5 poly-nuclear carbo nyls:[M3(CO)12],(M=Ru,Os),[Ir4(CO)12], [Fe3(CO)12] and [Rh4(CO)12]. After optimization, the software was first run using the “NMR Program” with Single Point, Default, None… (More)


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