Questions tagged [metal-complexes]

Questions regarding metal complexes - compounds of metal ions coordinated by ligands.

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2 votes
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How do I determine the charge and spin multiplicity of a system?

I have a compound (5c from here) as below which I wish to optimize in ORCA. However, I am not sure what is its charge and multiplicity. This is an Ir(III) complex. Iridium has a valence configuration ...
farmaceut's user avatar
3 votes
1 answer

Is hexaamminecobalt(III) chloride thermodynamically stable in pure water?

It is often said that "while cobalt(III) per se is strongly oxidising, hexamminecobalt(III) chloride is stable, even in concentrated hydrochloric acid, due to the strong donor properties of the ...
Kanghun Kim's user avatar
14 votes
1 answer

How to start a Machine Learning project for chemical properties prediction?

I know that is a very general question but I would like to start a ML project in Python to predict some chemical properties with a large set of experimental data. The compounds I would like to study ...
vorsamaqoy's user avatar
6 votes
0 answers

What will be the cohesive energy of an alloy in LAMMPS? [closed]

The cohesive energy of a pure material is generally termed as the energy of a unit cell divided by the number of atoms. what will be cohesive energy of an alloy in LAMMPS? I am running LAMMPS for $\ce{...
Pranav kumar's user avatar
  • 4,108
18 votes
1 answer

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 ...
jw_'s user avatar
  • 405
14 votes
2 answers

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 ...
Lenoir's user avatar
  • 149
12 votes
2 answers

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 ...
Tina Goldstein's user avatar
14 votes
2 answers

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?
Debasish Mandal's user avatar
20 votes
1 answer

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 ...
SalvaCardona's user avatar
  • 1,590