Keywords: انتقال پروتون; Hydrogen bonds; Proton transfer; Phosphoric acid; Sulfuric acid; N,N-dimethylformamide; DFT calculations
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Asymmetric substitution changes the UV-induced nonradiative decay pathway and the spectra behaviors of β-diketones
Keywords: انتقال پروتون; β-Diketones; Asymmetric substitution; Nonradiative decay; Proton transfer; Excited state;
Physicochemical studies on proton transfer reaction between methyl[5-(propylthio)-1H-benzoimidazole-2-yl]carbamate (albendazole, ABZ) with 2,4,6- trinitrophenol (picric acid, PA) in chloroform
Keywords: انتقال پروتون; Albendazole; Hydrogen bond; Proton transfer; Spectroscopy; DFT; TD-DFT;
Structure elucidation, biological evaluation and molecular docking studies of 3-aminoquinolinium 2-carboxy benzoate- A proton transferred molecular complex
Keywords: انتقال پروتون; Single crystal; 3-aminoquinoline; Proton transfer; Docking studies;
Mechanism of N-to-S acyl transfer of N-(2-hydroxybenzyl) cysteine derivatives and origin of phenol acceleration effect
Keywords: انتقال پروتون; Native chemical ligation; Acyl transfer; Density functional theory; Phenol; Proton transfer;
Spectral and time-resolved properties of photoinduced hydroxyquinolines doped thin polymer films
Keywords: انتقال پروتون; 6-HQ; Thin polymer films; Fluorescence; Lifetimes; Proton transfer;
Theoretical studies of Ï-electron delocalization and localization on intramolecular proton transfer in the ground state
Keywords: انتقال پروتون; Proton transfer; Density functional theory; Ï-electron delocalization; Ï-electron localization; Nucleus independent chemical shift; Natural orbital energy index;
Hydration study of MgSO4 using different theoretical and model approaches. ¿is there a proton transfer?
Keywords: انتقال پروتون; Magnesium sulfate; Proton transfer; Ion pairs; Water solvation; Theoretical modeling;
Photophysical properties of flavonoids extracted from Syngonanthus nitens, the golden grass
Keywords: انتقال پروتون; Syngonanthus nitens; Flavonoid; Absorption; Fluorescence; Photophysical properties; Proton transfer;
Effect of different alkyl groups on excited-state tautomerization of 7AI-azaindole-H2O: A theoretical study
Keywords: انتقال پروتون; Excited-state; Proton transfer; Substituent effect; Concerted; Asynchronous;
Mechanistic insights into tandem amine-borane dehydrogenation and alkene hydrogenation catalyzed by [Pd(NHC)(PCy3)]
Keywords: انتقال پروتون; Dimethylamine-borane; Dehydrogenation mechanism; Density functional theory; Hydrogenation; Proton transfer;
Pseudomonas aeruginosa overexpression system of nitric oxide reductase for in vivo and in vitro mutational analyses
Keywords: انتقال پروتون; NOR; nitric oxide reductase; HCO; heme copper oxidase; cNOR; cytochrome c dependent NOR; IPTG; isopropyl-1-thio-β-d-galactopyranoside; DDM; dodecyl-β-d-maltoside; AAS; atomic absorption spectroscopy; PMS; phenazine methosulfate; qNOR; quinol-dependent N
Molecular structure, proton affinity and hydrogen bonds of (2-hydroxyethyl)amine-N-oxides: DFT, MP2 and FTIR study
Keywords: انتقال پروتون; (2-hydroxyethyl)amine-N-oxides; Proton affinity; Hydrogen bond; Proton transfer; DFT/MP2/FTIR study; QTAIM/NBO analysis;
Theoretical study on excited-state multiple proton-transfer process of 7-azaindole with ammonia and mixed water-ammonia: Stepwise or concerted?
Keywords: انتقال پروتون; Excited-state; Proton transfer; Concerted; Asynchronous; Proton-accepting ability;
The activated complex position on the reaction coordinate and the problem of curvature-linearity of the Bronsted relation
Keywords: انتقال پروتون; Proton transfer; Bronsted relation; Marcus model; Method of intramolecular reorganization; Local potential of the reaction zone; Activated complex position;
An NIR-emitting ESIPT dye with large stokes shift for plasma membrane of prokaryotic (E. coli) cells
Keywords: انتقال پروتون; Cyanines; Fluorescence; Membrane imaging; Sensor; E. coli; Proton transfer;
A detailed study of the ion chemistry of alkenes focusing on heptenes aimed at their SIFT-MS quantification
Keywords: انتقال پروتون; Selected ion flow tube mass spectrometry; Ion molecule reactions; Proton transfer; Volatile organic compounds; Chemical ionisation; Inflammatory bowel disease; Alkenes; Heptenes;
Solid-state photochromic properties, mechanism and electrospun membranes of (E)-2-(benzo[b]thiophen-2-ylmethylene)-N-ethylhydrazine-1-carbothioamide
Keywords: انتقال پروتون; Photochromic; Carbothioamide; Proton transfer; Electrospinning;
Reoriention of diprotonated DABCO (1,4-Diazabicyclo[2.2.2]octane) cation and proton transfer in organic ferroelectric adduct DABCO-2(2-Chlorobenzoic acid)
Keywords: انتقال پروتون; NMR; NQR; Spin-lattice relaxation; Reorientation; Proton transfer;
Exploring excited state hydrogen bonding interactions and proton transfer mechanism for 2,2â²-(thiazolo[5,4-d]thiazole-2,5-diyl)bis(4-tert-butylphenol)
Keywords: انتقال پروتون; Intramolecular hydrogen bond; Proton transfer; Infrared spectra; Frontier molecular orbital; Potential energy curves;
Molecular aggregation to obtain conformer specific enhanced emissions from a triple emissive ESIPT dye
Keywords: انتقال پروتون; Proton transfer; Photoinduced planarization; Photodissociation; AIEE; Isomerization;
Network analysis of a proposed exit pathway for protons to the P-side of cytochrome c oxidase
Keywords: انتقال پروتون; CcO; Cytochrome c Oxidase; BNC; Binuclear Center; PLS; proton loading site; MD; molecular dynamics; PRAa3; propionic acid A of heme a3; PRDa3; propionic acid D of heme a3; PRAa; propionic acid A of heme a; PRDa; propionic acid D of heme a; PR state heme a
Synthesis and characterization of Cu(II) complexes of 2-amino-6-sulfamoylbenzothiazole and their inhibition studies on carbonic anhydrase isoenzymes
Keywords: انتقال پروتون; 2-Amino-6-sulfamoylbenzothiazole; Proton transfer; Metal complex; Carbonic anhydrase; Statistical analyses;
A flavonol that acts as a potential DNA minor groove binder as also an efficient G-quadruplex loop binder
Keywords: انتقال پروتون; Flavonol; DNA duplex; G-quadruplex; Groove binding; Loop binding; Proton transfer;
Experimental and quantum chemical studies of a new organic proton transfer compound, 1H-imidazole-3-ium-3-hydroxy-2,4,6-trinitrophenolate
Keywords: انتقال پروتون; Proton transfer; Hydrogen bonding; Hyperpolarizability; Optical materials;
Proton transfer impedance of electrodes modified with acid thiol monolayers
Keywords: انتقال پروتون; Self-assembled monolayers; 11-mercaptoundecanoic acid; Potential-induced dissociation; Electrode impedance; Proton transfer;
Do protons recombine with O2â and CO2â in water clusters?
Keywords: انتقال پروتون; Proton transfer; Water cluster; Hydroperoxyl radical; HOCO radical;
Computer simulation to investigate proton transport and conductivity in perfluorosulfonate ionomeric membrane
Keywords: انتقال پروتون; Molecular dynamic; Fuel cell; PEM; Proton transfer;
Synthesis and improved photochromic properties of pyrazolones in the solid state by incorporation of halogen
Keywords: انتقال پروتون; Pyrazolones; Photochromism; Fluorescence switch; Proton transfer;
NHC-induced conversion of a W-Ge double bond into the triple bond through formation of W-Ge single and double bonded intermediates
Keywords: انتقال پروتون; Germylene complex; Germylyne complex; NHC-carbene; Proton transfer; Hydride transfer; X-ray diffraction;
Mechanism of trifluoroacetic-acid-promoted N-to-S acyl transfer of enamides
Keywords: انتقال پروتون; Native chemical ligation; Acyl transfer; Solid-phase peptide synthesis; Density functional theory; Proton transfer;
The protonation state around TyrD/TyrD⢠in photosystem II is reflected in its biphasic oxidation kinetics
Keywords: انتقال پروتون; Chl; chlorophyll; DAD; 2,3,5,6-tetramethyl-p-phenylenediamine; CW EPR; continuous wave electron paramagnetic resonance; DMSO; dimethyl sulfoxide; H/D; hydrogen-deuterium exchange; HEPES; 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid; KIE; kinetic iso
Proton conductive Pt-Co nanoparticles anchoring on citric acid functionalized graphene for efficient oxygen reduction reaction
Keywords: انتقال پروتون; Pt-based catalyst; Citric acid; Modified graphene; Proton transfer; Hydrogen-bonding network; Oxygen reduction reaction;
Activation modelling of β- and γ-class of carbonic anhydrase with amines and amino acids: Proton transfer process within the active site from thermodynamic point of view
Keywords: انتقال پروتون; Carbonic anhydrase; Activator; Proton transfer; Thermodynamic functions; QM calculation; Conformational analysis;
Synthesis, spectral, structural and thermal characterization of NLO active crystal: 2-hydroxyethylammonium-4-nitrobenzoate
Keywords: انتقال پروتون; Proton transfer; Solution growth; Crystal structure; Thermal analysis and NLO;
On the role of subunit M in cytochrome cbb3 oxidase
Keywords: انتقال پروتون; Molecular dynamics; Proton transfer; Water dynamics; Cytochrome c oxidase; Proton pump; Membrane protein;
Steered molecular dynamic simulations of the tautomeric equilibria in solution of DNA bases
Keywords: انتقال پروتون; DNA bases; Tautomeric equilibrium; SMD simulations; Proton transfer; Chemical reactivity in solution;
Insights into the error bypass of 1-Nitropyrene DNA adduct by DNA polymerase ι: A QM/MM study
Keywords: انتقال پروتون; Quantum mechanics/molecular mechanics; Error bypass; Proton transfer; DNA polymerase iota; 1-Nitropyrene DNA lesion;
PCM/DFT investigation of the hydrogen-bonds capability of 4-[4-(dimethylamino)phenyl]-2-oxo-1,2,5,6-tetrahydrobenzo[h]quinoline-3-carbonitrile (MAPC)
Keywords: انتقال پروتون; Quinoline-3-carbonitrile; Water complexes; Protonation and deprotonation; Proton transfer; DFT/PCM calculations;
The mechanism for oxygen reduction in cytochrome c dependent nitric oxide reductase (cNOR) as obtained from a combination of theoretical and experimental results
Keywords: انتقال پروتون; Density functional theory; Energy profile; Cellular energy conservation; Electron transfer; Proton transfer; Non-heme iron;
Insights into proton translocation in cbb3 oxidase from MD simulations
Keywords: انتقال پروتون; Molecular dynamics simulations; pKa calculations; Proton transfer; Water dynamics; Cytochrome c oxidase; Proton pump; Membrane protein;
Synthesis, single crystal X-ray characterization, and solution studies of Zn(II)-, Cu(II)-, Ag(I)- and Ni(II)-pyridine-2,6-dipicolinate N-oxide complexes with different topologies and coordination modes
Keywords: انتقال پروتون; Crystal engineering; Pyridine-2,6-dicarboxylic acid N-oxide; Proton transfer; Coordination polymer; Mixed crystal; Solution studies;
Photophysical investigation of methyl 2-hydroxy-3-naphthoate (MHN23) in different self-organized supramolecular assemblies of micelles and niosomes formed by nonionic surfactant
Keywords: انتقال پروتون; Fluorescence; Proton transfer; Photophysics; Supramolecule; Assembly;
Quantum chemical study of tautomerism in 2-[(4-phenylthiazol-2-yl)hydrazonomethyl]phenol
Keywords: انتقال پروتون; Tautomerism; DFT; MP2; Proton transfer; Solvent effect;
Research ArticleSolvent effect on hydrogen bonded Tyrâ¯Aspâ¯Arg triads: Enzymatic catalyzed model system
Keywords: انتقال پروتون; Solvent effect; Electronic effect; Electron transfer; Proton transfer; Spin-spin coupling constant;
Synthesis, X-ray characterization and DFT study of a novel Fe(III)–pyridine-2,6-dicarboxylic acid N-oxide complex with unusual coordination mode
Keywords: انتقال پروتون; Pyridine-2,6-dicarboxylic acid N-oxide; 9-Aminoacridine; Proton transfer; π-Stacking; Supramolecular
Identifying involvement of Lys251/Asp252 pair in electron transfer and associated proton transfer at the quinone reduction site of Rhodobacter capsulatus cytochrome bc1
Keywords: انتقال پروتون; Cytochrome bc1; Mitochondrial complex III; Electron transfer; Proton transfer; Quinone;
Isolation of yeast complex IV in native lipid nanodiscs
Keywords: انتقال پروتون; Bis-Tris; 2,2-Bis(hydroxymethyl)-2,2â²,2â³-nitrilotriethanol; cyt. c; cytochrome c; CytcO; cytochrome c oxidase; DDM; n-dodecyl β-D-maltoside; EDTA; ethylenediaminetetraacetic acid; HEPES; 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid; MES; 2-(N-M
The effect of a C298D mutation in CaHydA [FeFe]-hydrogenase: Insights into the protein-metal cluster interaction by EPR and FTIR spectroscopic investigation
Keywords: انتقال پروتون; [FeFe]-hydrogenase; Proton transfer; EPR; HYSCORE; FTIR;
Fabrication of Pt–CeO2 nanoparticles supported sulfonated reduced graphene oxide as an efficient electrocatalyst for ethanol oxidation
Keywords: انتقال پروتون; Graphene oxide electrosynthesis; Sulfonated reduced graphene oxide; Proton transfer; Ethanol oxidation; Pt–CeO2 nanoparticles