Tag Info

16

It's a great question! Some of my answer will be taken from my answer to your question on the AI stack exchange, but cross-site questions are allowed and your question here is slightly different so my answer is slightly different. I'll address your points in reverse chronological order: (4) Most proteins don't have metals at all. It was estimated in 1999 ...

11

Often when one is asked for the number of spin states, we are interested in determining the spin state of metal complexes containing these ions, rather than the lone ion itself. If you are interested in just the lone ion itself, Nike Dattani's answer goes into depth about that. My answer will focus on the determination of spin states of ions within metal ...

11

$\ce{Cu}^+$ This ion has 28 electrons. If all of them are up (i.e. aligned with the +z axis), then since each electron has a spin of magnitude 1/2, we would have a total spin of +14. If all of them are down we would have a total spin of -14. We could also have 1 up and 27 down, meaning $+\frac{1}{2} - \frac{27}{2} = -\frac{26}{2} = -13$. The number of total ...

10

The question highlights the difficulty in calculating an ab initio value for $T_{1/2}$ for a molecule like $\textrm{Fe(Phen)}_2\textrm{(SCN)}_2$, and specifically the fact that a highly cited 2018 paper predicts values that are between 60K and 278K higher than the experimental value of 176.5K. The paper highlights a major danger of using DFT, and in using ...

10

For computing the spin-state in a metal complex there are many methods available. I'll focus in DFT as one of the most used methodologies. In a single atom cluster (sometimes described as mononuclear complexes), DFT offers good results compared with wave-function multideterminantal methods. On the other hand, if the complex is formed by two or more ...

6

The main question here is whether the question makes sense for ${\rm K}_3[{\rm Mn(CN)}_6]$ as a molecular complex. Looks like the material has a solid state structure https://materials.springer.com/isp/crystallographic/docs/sd_1100190 which you could with solid state methods. As a complex it's not obvious where the potassiums would go, so you would probably ...

Only top voted, non community-wiki answers of a minimum length are eligible