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Comparative calculation of EPR spectral parameters in [Mo(V)OX(4)](−), [Mo(V)OX(5)](2−), and [Mo(V)OX(4)(H(2)O)](−) complexes

The EPR spectral parameters, i.e. g-tensors and molybdenum hyperfine couplings, for several d(1) systems of the general formula [Mo(V)EX(4)](n)(−), [Mo(V)OX(5)](2−), and [Mo(V)OX(4)(H(2)O)](−) (E = O, N; X = F, Cl, Br; n = 1 or 2) were calculated using Density Functional Theory. The influence of bas...

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Main Authors: Hadt, Ryan G., Nemykin, Victor N., Olsen, Joseph G., Basu, Partha
Format: Artigo
Jezik:Inglês
Izdano: 2009
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2879133/
https://ncbi.nlm.nih.gov/pubmed/19890522
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/b905554a
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