Structural and in situ NMR spectroscopic studies show that N-H deprotonation, B-N bond cleavage and B-N bond formation can occur in the stoichiometric and catalytic reactions of LiAlH4 with Me2NHBH3.

oniom calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. the oniom method is performed using a combination of density functional theory and am1 semiemperical method for alcohols and their corresponding conjugated bases. deprotonation gibbs free energies of alcohols are calculated and compare...

A pyrrolylamidothiourea deprotonates in the presence of one equivalent of not only fluoride, but also acetate, benzoate or dihydrogen phosphate in DMSO solution with structural studies using synchrotron radiation confirming thiourea deprotonation in the solid state.

Deprotonation of functional salicylaldimines with NaH invariably results in cubane or double-cubane Na(I) aggregates which transmetallate with Ni(II) under different stoichiometric conditions to give Ni(II) complexes that are catalytically active towards ethylene oligomerisation.

Here we report a spectroscopic, electrochemical and computational study of cytochrome c showing that nitration of Tyr74 induces Tyr deprotonation, which is coupled to Met/Lys axial ligand exchange, and results in concomitant gain of peroxidatic activity at physiological pH.

according to the bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. a thermodynamical cycle is proposed to calculate absolute pka values forbronsted acids in aqueous solution. the equilibrium of dissociation of a bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. there fore the pka valuedepends...

The mechanism of the formation of coumarins via the Pd-catalyzed intramolecular hydroarylation of the C-C triple bond is elucidated computationally, in corroboration with experimental data. It is shown that the reaction follows the concerted metalation-deprotonation (CMD) mechanism. The typically suspected mechanisms of ambiphilic metal ligand activation (AMLA), electrophilic aromatic substitut...

Lactose permease of Escherichia coli (LacY) catalyzes symport of a galactopyranoside and an H⁺ via an alternating access mechanism. The transition from an inward- to an outward-facing conformation of LacY involves sugar-release followed by deprotonation. Because the transition depends intimately upon the dynamics of LacY in a bilayer environment, molecular dynamics (MD) simulations may be the o...

Coupling of the N,N-dimethylacrylamides 6a-c with cyclopentadienide resulted in the formation of the substituted 3-dimethylamino-1,2-dihydropentalnenes 2a-c. Deprotonation followed by metallation with CpZrCl(3)·DME gave the substituted zirconocenes 12a-c. The reaction of 3-dimethylamino-1-methyl-dihydropentalene 2a with ZrCl(2)(NMe(2))(2)·2THF resulted in a unique coupling between a pair of the...