Abstract

Seema Sharma¹, Subhash Chander², M. L. Sehgal³, Irshad Ahmad⁴*

DOI : http://dx.doi.org/10.13005/ojc/310320

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 (δ M ⁿ⁺,δ¹³C,δ¹⁷O),total NMR shielding tensors(σ Mⁿ⁺,σ¹³C,σ¹⁷O) 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 π - acid character of carbonyls.

Chemical Shift; Shielding Tensor; Paramagnetic Tensor; Effective Spin Hamiltonian; Magnetic Equivalence

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