Hello,

A solution of CoCl2 in absolute methanol is purple while blue in ethanol. It has been measured experimentally that octahedral coordination with Co tend to give purple or pink solutions, while blue in tetrahedral configurations. There are additional complications with the effect of temperature to be ignored for now.

Two questions:

(1) What would be the best way to use QChem to determine, ab-initio, the most energetically stable coordination configurations? For example when using solvents like MeOH, EtOH, Me2CO, etc.
(2) Can it calculate the corresponding absorption spectra?

Thank you kindly for your help.