Vanadyl intermediates are {frequently|often|regularly} {used|utilized|employed|utilised|applied|made use of} as mimics for the fleeting Fe(IV)=O intermediate in non-heme iron enzymes that catalyze C–H activation. {Using|Utilizing|Making use of|Employing|Working with|Applying} density functional theory and correlated wavefunction theory, we investigate the degree to which vanadium mimic electronic structure is comparable to catalytic iron intermediates. Our calculations reveal {crucial|essential|vital|critical|important} structural and energetic {differences|variations} {between|in between|among|amongst|involving} vanadyl and ferryl intermediates {primarily|mainly|mostly} {due to|because of|as a result of|on account of|resulting from|as a consequence of} {differences|variations} in ground spin states of low spin and {high|higher} spin, respectively. This {difference|distinction} in spin state {leads to|results in} {differences|variations} in energetics for accessing isomers that confer activity in non-heme hydroxylase and halogenase enzymes. {While|Whilst|Although|Even though|When|Though} interconversion {between|in between|among|amongst|involving} monodentate and bidentate succinate isomers {of the|from the|in the|on the|with the|of your} {key|important|crucial|essential} metal-oxo/hydroxo intermediates is energetically favorable for Fe, {it is|it’s|it really is|it truly is|it can be|it is actually} strongly unfavorable in V mimics. {Additionally|In addition|Furthermore|Moreover|Also|On top of that}, isomerization of a terminal metal-oxo {between|in between|among|amongst|involving} an axial and equatorial position is energetically unfavorable for Fe but favorable for V. Electronic structure analyses to quantify {differences|variations} in binding strength of Fe and V intermediates to a–ketoglutarate and succinate cosubstrates reveal that {both|each} cosubstrates bind {more|much more|a lot more|far more|additional|extra} strongly to V than Fe. Our {work|function|perform|operate} highlights the limits of {using|utilizing|making use of|employing|working with|applying} low- or intermediate-spin V-based intermediates as mimics in {studies|research} of fleeting high-spin Fe intermediates in non-heme iron enzymes. 5-Bromo-1H-pyrazole-3-carboxylic acid site 1260879-61-5 In stock PMID:24278086
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