SCS pincer ligands have an {interesting|fascinating|intriguing|exciting} {combination|mixture} of strong-field and weak-fielddonors {that is|that’s|which is|that is certainly|that is definitely|that may be} also present {in the|within the|inside the} nitrogenase active {site|website|web site|internet site|web-site|web page}. {Here|Right here}, we {explore|discover} the electronic structuresof iron(II) and iron(III) complexes with such a pincer ligand, bearing a monodentate phosphine,thiolate S donor, amide N donor, ammonia, or CO. The ligand scaffold {features|attributes|functions|characteristics|capabilities|options} a protonresponsivethioamide {site|website|web site|internet site|web-site|web page}, {and the|and also the|as well as the|along with the|plus the} protonation state {of the|from the|in the|on the|with the|of your} ligand {greatly|significantly|tremendously|drastically|considerably} influences the reductionpotential of iron {in the|within the|inside the} phosphine {complex|complicated}. The N–H bond dissociation {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} can bequantitated as 56 ± {2|two} kcal/mol. EPR spectroscopy and SQUID magnetometry measurements showthat the iron(III) complexes with S and N {as the|because the} fourth donors have an intermediate spin (S = 3/2)ground state with {large|big|huge|massive|substantial|significant} zero field splitting, and X-ray absorption spectra show {high|higher} Fe–Scovalency. The Mössbauer spectrum {changes|modifications|adjustments|alterations} drastically {with the|using the|with all the|together with the} position of a nearby alkali metalcation {in the|within the|inside the} iron(III) amido {complex|complicated}, and DFT calculations {explain|clarify} this phenomenon {through|via|by means of|by way of} achange {between|in between|among|amongst|involving} {having|getting|possessing|obtaining} the doubly-occupied orbital as dz2 or dyz, {as the|because the} former is {more|much more|a lot more|far more|additional|extra} influencedby the nearby {positive|good|optimistic|constructive} charge. Formula of 2-(4-Hydroxy-1H-indol-3-yl)acetic acid 212127-83-8 web PMID:24635174
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