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Autor:
Mark W. Whiteley, Kathryn A.E. Roberts, Neil J. Brown, Paul J. Low, Hannah N. Roberts, Joseph J. W. McDouall
Publikováno v:
Polyhedron. 86:89-97
DFT calculations at the B3LYP/Def2-SVP level have been conducted on the half-sandwich cycloheptatrienyl molybdenum complexes [Mo(CO)(3)(eta-C7H7)(+), [1](+) and [MoBrL2(eta-C7H7)](n+) (L-2= 2 CO, n = 0, 2; L-2= bpy, n = 0, 3; L-2 = bpy, n = 1, [3](+)