Abstract

M. L. Sehgal¹, K. N. Kaul² and Mehjbeen Javed³

DOI : http://dx.doi.org/10.13005/ojc/330115

Only a limited experimental ESR research had been carried out in this field because high values of spin orbit constants of transition metal ions which provide an important energy transfer mechanism would affect the values of ESR parameters (especially A_ten) of their complexes. Therefore, theoretical predictions were useful. DFT implemented in ADF: 2012.01  was applied by giving a set of commands like Single Point, LDA, Default, Spin Orbit, ZORA, Unrestricted, None, Collinear, Nosym using TZP or TZ2P Basis sets in its ESR/EPR/EFG/ZFS Program after optimization of  each one of 141 complexes to obtain  their ESR parameters: g₁₁, g₂₂, g₃₃, g_iso, a₁₁, a₂₂, a₃₃, A_ten. ESR Spin- Spin Relaxation Times (1/T_2)whose values, to the best of our knowledge, were never reported before were, then, calculated from the g_iso values of the complexes

Spin-spin and Spin–lattice Relaxation; Saturation Effect; Line Width; DPPH

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