Questions tagged [metal-complexes]
Questions regarding metal complexes - compounds of metal ions coordinated by ligands.
5
questions
16
votes
1answer
672 views
Does DeepMind's new protein folding software (AlphaFold) also work well for metalloproteins (proteins with metal cofactors)?
(1) Commonly, the metal is at the active site which needs the most prediction precision.
(2) Typically, there is only one (or a few) metals in a protein, which contains far more other atoms. So, the ...
13
votes
2answers
379 views
How many spin states do Cu+ and Cu2+ have and why?
I know an electron can have two spin states, "spin up" and "spin down", but recently I was asked how many spin states do $\ce{Cu^+}$ and $\ce{Cu^{2+}}$ have, and why? Does anyone ...
11
votes
1answer
119 views
Predicting magnetic moment of a metal complex computationally
Recently, for entrance exams, I have been dealing with a lot of weird compounds. One of them is $\ce{K3[Mn(CN)6]}$.
The objective was to predict the magnetic moment of the above complex.
I predict ...
14
votes
2answers
96 views
Spin State of Transition Metal complex
What are the best possible methods and available software to compute the spin-state energetics of transition metal complexes?
20
votes
1answer
195 views
Calculation of the relative energies in a Spin Crossover material
Spin Crossover (SCO) complexes are a particular type of molecular entities which are usually formed by a metal ion (general $\ce{Fe(II)}$ or $\ce{Co(III)}$) complexed by several ligands with donor N ...
