I am trying to calculate quantum chemical descriptors of monomeric bidentate palladium complex (L2-PdCl2) but in literature i seen, many of the reported metal complex are in dimeric form..so in that case , can i use its monomer for my study.or shall i use the dimer for the same..
Hello. I think if you are interested in monomeric form, you should calculate descriptors in such a form and not in dimeric form. However, if experimental literature reveals information about dimeric form solely, then it would be interesting to analyze how descriptors evolve when passing from monomeric to dimeric form and so on if possible. Some questions arise from this issue, for instance, Is dramatic the change experienced by descriptor when passing from the monomeric to the dimeric form or there is a trend where the local reactivity cumulates on specific zones of the system when growing from monomeric to olygomeric form?, is this change an artefact or is it truly revealing about how the reactivity evolves when the size of the system increases?
Thanks for the suggestion...i will look for monomeric form only ...but its nice idea to study the descriptors effect on dimeric form also.....i want to know whether single crystal structure data is necessary... when we are doing theoretical study for palladium complex..
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