NMR (13C, 17O) and Vibration (IR/Raman) Studies of Poly-nuclear Carbonyls: A DFT Application
Department of Chemistry, Panjab University, India
Keywords: Chemical Shift, Shielding Tensor, Paramagnetic Tensor, Effective Spin \nHamiltonian, Valence Density, Magnetic Equivalence
Density Functional Theory implemented in ADF 2012.01 was used to know about the relative spatial displacements of the three/four metals and the 12 surrounding CO groups in the 5 poly-nuclear transiti...