How can you define the spin multiplicity of a bimetallic compound such as Cu2Cl9 for example ?
can you please help me because I'm getting errors and I don't know what the correct number of the multiplicity ( please see the attached file )
Is that really a compound/ion? It looks a lot like a part of a crystal structure with two octahedral [cucl6]4- units sharing three cl- ions and that's already kind of unusual, since copper usualyl forms [cucl4]2- ions (but it can happen under certain conditions, see e.g. https://www.researchgate.net/publication/289035662_Biguanidinium2_hexachlorocuprateII_dihydrate_C2H9N52CuCl6_2H2O_a_novel_compound_containing_a_separate_CuCl64-_anion_synthesis_and_structure). Though, after some thoughts, such a double complex is probably OK.
The electronic configuration of Cu2+ is 3d9, which means 1 unpaired electron. That means that a single [cucl6]4- complex will have charge of -4 and multiplicity of 2. The complex from the picture [cu2cl9]5-, will hence have charge of -5 and multiplicity of 3 (two unpaired electrons on each copper ion).
Again - a point of advice. If it's a crystal structure, you will get resonable results only if you do periodic system. If it's a complex, gaussian will do although in reality such a negtivley charged complex has to have some + counterions in the viccinity which probably should be added to get meaningful results.
Article Biguanidinium(2+) hexachlorocuprate(II) dihydrate (C2H9N5)2[...
It really depends on the charge of the system, i.e. if it is -5, than you have two CuII, and this is either triplet (two unpaired electrons) or singlet (very bad case). If it is -6, than one CuII and one CuI, doublet (one unpaired electron), if -7, than no unpaired electrons and singlet, -3 again singlet with two CuIII species, and so on with different combinations of Cu oxidation states.
Cu2Cl62- is a very common system for multiconfigurational singlet calculation benchmarks
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