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Difference of Landé g-values at different radical position

Posted: Thu Mar 14, 2019 12:44 am
by tui1994
Dear all members, I have a question about Landé g-value in hyperfine interaction. When I fixed a single molecule, such as, glucose and I changed radical position from C(1) to another, g-values are different. Are there effects of magnetic filed interaction between surrounding protons (since O-16 and C-12 have zero spin number) with magnetic filed of unpaired electron at C-atom? Does interaction between magnetic filed of electron and surrounding protons affect to hyperfine coupling constant, a? If anyone have some explanations or suggestions please tell me. Thanks everyone :D !

Re: Difference of Landé g-values at different radical posit

Posted: Mon Mar 18, 2019 1:24 am
by nwili
I am not quite sure what the question is. Did you "change radical position" experimentally, or in a quantum chemistry program? What hyperfine coupling exactly do you mean?

Re: Difference of Landé g-values at different radical posit

Posted: Mon Mar 18, 2019 2:05 am
by tui1994
I changed manually in quantum chemistry program. It reported g tensor different when I change position of C-atom on glucose ring. What is the reason of position dependence for g tensor? For hyperfine tensor,is it relate to C-atom position or surrounding protons or O-atom in the molecule?

Re: Difference of Landé g-values at different radical posit

Posted: Tue Apr 02, 2019 3:24 pm
by Stefan Stoll
The g tensor is a function of the spin density distribution in the molecule, and its relation to the nuclear position. If you change the geometry in an area of significant spin density, the g tensor is therefore expected to change.