A series of oxonium and carboxonium ions and their corresponding protonated dications were investigated by ab initio/IGLO/GIAO-MP2 methods. The calculated 17O and 13C NMR chemical shifts were compared with the solution phase experimental data for the monocations. The structures and energies of a number of oxonium and carboxonium dications and the effect of diprotonation on the 17O and 13C NMR c...

Abstract Hydrogen adsorbed on a graphene electrode in contact with an aqueous solution is metastable state. Here, its desorption induced by small positive charge pulse was studied molecular dynamics tight binding method based density functional theory. The efficiency of the code allowed to follow trajectory desorbed particle detail. Desorption triggered oxygen atom water, which attracted surfac...

Abstract We developed a new environment-sensing device based on the opto-ionic-electronic phenomena of an octahedral molybdenum metal (Mo 6 ) cluster. When Mo cluster is electrochemically deposited transparent electrode in organic solvent containing trace amount water, water permeates film. During process, some ligand species that stabilize frame structure are substituted with hydroxyl groups, ...

The title compound, sodium bis(6-carboxy-1-hydroxy-3-oxo-1,3-dihydro-2,1-benzoxaborol-1-yl)oxidanium, Na(+)·C(16)H(15)B(2)O(13)(-), was prepared in two steps from 2-bromo-p-xylene. Its crystal structure was determined at 140 K and has triclinic ( ̅P1) symmetry. The compound presents a unique structural motif, including two units of the cyclic anhydride of boronoterephthalic acid, joined by a pro...

The title compound, H(3)O(+)·C(4)H(10)NO(6)P(2) (-)·H(2)O, was obtained from the reaction of cyclo-propane-carbonitrile with PCl(3), followed by dropwise addition of water. The asymmetric unit comprises an oxonium cation, a zwitterionic monoanion containing a positively charged ammonium group and two negatively charged phospho-nic acid residues and a water mol-ecule of crystallization. The hydr...

Neutron diffraction analysis studies reported an isolated hydronium ion (H3 O+ ) in the interior of d-xylose isomerase (XI) and phycocyanobilin-ferredoxin oxidoreductase (PcyA). H3 O+ forms hydrogen bonds (H-bonds) with two histidine side-chains and a backbone carbonyl group in PcyA, whereas H3 O+ forms H-bonds with three acidic residues in XI. Using a quantum mechanical/molecular mechanical (Q...

Of all the molecular determinants for growth, the hydronium and hydroxide ions are found naturally in the widest concentration range, from acid mine drainage below pH 0 to soda lakes above pH 13. Most bacteria and archaea have mechanisms that maintain their internal, cytoplasmic pH within a narrower range than the pH outside the cell, termed "pH homeostasis." Some mechanisms of pH homeostasis a...