First-principles calculation of pKa values for organic acids in nonaqueous solution.
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Proton-coupled electron transferA pendant proton shuttle on [Fe4N(CO)12]- alters product selectivity in formate vs. H2 production via the hydride [H-Fe4N(CO)12].Ligand dependence of binding to three-coordinate Fe(II) complexes.Stepwise N-H Bond Formation From N2-Derived Iron Nitride, Imide and Amide Intermediates to Ammonia.Brønsted acidity and the medium: fundamentals with a focus on ionic liquids.N-H Bond Dissociation Enthalpies and Facile H Atom Transfers for Early Intermediates of Fe-N2 and Fe-CN Reductions.Dissociative electron transfer in polychlorinated aromatics. Reduction potentials from convolution analysis and quantum chemical calculations.Dependence of pKa on solute cavity for diprotic and triprotic acids.Overcoming challenges in the palladium-catalyzed synthesis of electron deficient ortho-substituted aryl acetonitriles.Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?Acidity in DMSO from the embedded cluster integral equation quantum solvation model.Density functional theory investigations on the binding modes of amidoximes with uranyl ions.Hydrogen gas generation using a metal-free fluorinated porphyrin.Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach
P2860
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P2860
First-principles calculation of pKa values for organic acids in nonaqueous solution.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@nl
type
label
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@nl
prefLabel
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@nl
P2093
P356
P1476
First-principles calculation of pKa values for organic acids in nonaqueous solution.
@en
P2093
Feizhi Ding
Haobin Wang
Jeremy M Smith
P304
P356
10.1021/JO802641R
P407
P577
2009-04-01T00:00:00Z