Questions tagged [redox]

Questions about or related to redox (oxidation and/or reduction).

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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 ...
5 votes
1 answer

Calculated Redoxpotential is too far away from experimental value

I calculated the redox potential with Gaussian for hydroquinone with different combinations of functional/basis sets always values like 5.4V (B3LYP/6-311G+(2d,p) and SMD model). The experimental value ...
5 votes
1 answer

How to alter the charge and multiplicity of a molecule in Gaussian?

I want to perform redox potential calculations using the Gaussian. To check if I'm setting things up correctly, I want to compare it to a benchmark database published by Grimme et al.[1] I performed ...
6 votes
3 answers

Units of energy in Gaussian

I want to calculate the redox potential for a molecule in water using Gaussian. I found a tutorial at 1, but I'm got confused about the units at the end. They have a result for the Gibbs Free Energy ...
11 votes
1 answer

Calculate Redox Potential

I am interested in calculating some redox potentials of organic compounds (H,C,N,O,F,Cl,Br) in organic solvents such as MeCN. I do not need absolute agreement with experiments since this is just a ...