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DFT implemented in ADF 2012.01 was applied to11 mono-nuclear carbonyls after their optimization to ascertain the stereo chemical and magnetic equivalence of CO groups and calculation of Effective Spin Hamiltonian(H Spin) values of the metals and the carbon atoms after obtaining NMR parameters like Chemical Shifts (d M n+, d13C, d17O),total NMR shielding tensors (s Mn+, s13C, s17O) consisting of 2 diamagnetic and 4 paramagnetic terms along with k and j parameters of constituents. This NMR study corroborated well the hitherto, already, reported IR/ Raman results to lend credence to the p acid character of carbonyls.

13C and 17O NMR of Mono-Nuclear Carbonyls: A DFT Study