In calculating the magnetic susceptibility of polyoxometalate clusters, g-factor is needed in the formula of x=(g^2)S(S+1)/8. I am wondering whether there is a way to calculate the g-factor for different transition metal ions or a reference list showing the values.
On separate, how does the g-factor depend on the status of specific transition metal ions? e.g. oxidation state, coordination number, bonding atoms, etc.
Thanks in advance.
i hope these ref. may be helpful
1. DOI: 10.1039/C3CC42552E Chem. Commun., 2013, 49, 5583-5585
2. Semiconductor Science and Technology .1999; 14(9):883. DOI: 10.1088/0268-1242/14/9/323
Mr. Li,
Which values of g-tensor components you would like to compute - theoretical or experimental ones?
If you would like to compute g experimentally, that can be performed by EPR, using Eq. (1) (attachment), where when you have carried out measurements in (i) field domain, you can calculate frequency, using ge value. While when you have operated in (ii) frequency domain, vise versa you can obtain the field (H0). These values, H or frequency, are taken at inflex point of the first derivative of the EPR-signal. When you have determined them, than you can receive g-factor, again using same equation, transformed towards g = f(H0,freq.), however.
If you would like to compute g-tensor components theoretically, than you can use, for example, DFT approaches. Ref. [1] has provided details about the accuracy of set of widely omplemented DFT approachs. Particularly, towards accuracy there has been shown differences between theoretical and experimental values D(Dgpar/perp) from 0.1 to 16.4, depending on the system studied.
Towards a physical meaning of g-tensor components for different transition metal ion/s containing systems you should recognize further from Drago's books (refs. [2,3]), for example, because of there have numerouse studies in a large set of transition metal ion containing complexes, diverse number of coordination environment, geometries of metal the chromophores, oxidation states of metal centres and the fourth.
[1] M. Kaupp, M. Buehl, V. Malkin, Calculation of NMR and EPR parameters, Wiley, 2004, Weinheim, pp. 1- 603.
[2] Physical methods for chemists, Drago, R., Saunders, 1992, pp. 1-750
[3] Physical methods in inorganic chemistry, Drago, R., Reinhold, 1965, pp 1-430.