Density Functional Calculations of EPR Parameter g  Tensors of Some Transition Metal Complexes

Vinita Prajapati; P.L.Verma; Dhirendra Prajapati; B.K.Gupta

Volume : II, Issue : II, November - 2012

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

Vinita Prajapati, P. L. Verma, Dhirendra Prajapati, B. K. Gupta

Abstract :

We have calculated EPR spectral parameter g tensors of [Ni(CO)3H], [Co(CO)4] and [Fe(CO)5]+ transition metal complex using different functionals of density functional theory (DFT).For these calculations VWN,UDFT with Δgso/ oz(2e),VWN,SOS–with Δgso/oz(2e),VWN,UDFT without Δgso/oz(2e), VWN ,SOS– DFPT ,without Δgso/oz(2e), BP86 ,UDFT without Δgso/oz(2e), BP86 ,SOS– without Δgso/oz(2e), functional have been used and the results obtained have been compared with experimental values. The results obtained from the density functional methods have been found in close agreement with the result obtained from the experiments. The performance of the functional BP86, UDFT without Δgso/ oz(2e), BP86, SOS– without Δgso/oz(2e), have been found better for [Ni(CO)3H], VWN, UDFT with Δgso/oz(2e), BP86, UDFT without Δgso/oz(2e) for [Co(CO)4 ] and BP86, SOS without Δgso/oz(2e ), VWN,SOS,DFPT,withoutΔgso/oz(2e) for [Fe(CO)5 ]+.We have inferred that results obtained by DFT calculated g tensor values using hyid density functional are in close agreement with experimentally observed values and may be used for efficient calculation of EPR parameter g tensor of transition metal complexes.