Keywords: enthalpy dissociative bond; Genistein; Structural modification; Antioxidant mechanism; Bond dissociation enthalpy; Density functional theory;
مقالات ISI enthalpy dissociative bond (ترجمه نشده)
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Effect of donor and acceptor groups on radical scavenging activity of phenol by density functional theory
Keywords: enthalpy dissociative bond; Density functional theory; Molecular properties; Bond dissociation enthalpy; Adiabatic ionization potential;
Keywords: enthalpy dissociative bond; Natural antioxidants; Polyolefins; Processing stabilization; Carotenoids; Flavonoids; Lignin; Bond dissociation enthalpy; Color; Solubility;
Keywords: enthalpy dissociative bond; Primary antioxidant; Flavonoid; DFT; Bond dissociation enthalpy; Sequential proton-loss electron-transfer;
Keywords: enthalpy dissociative bond; Sterol; Steroid; Oxidation; DFT; Bond dissociation enthalpy;
Ionic dissociation dynamics and energetics of hexamethyldigermanium, (CH3)6Ge2, by threshold photoelectron-photoion coincidence spectroscopy
Keywords: enthalpy dissociative bond; Hexamethyldigermanium; Trimethylgermyl radical; Enthalpy of formation; Bond dissociation enthalpy; TPEPICO; DFT (B3LYP, M05, M06), MP2, SSCAM;
Removal of oxygen functional groups in lignite by hydrothermal dewatering: An experimental and DFT study
Keywords: enthalpy dissociative bond; Lignite; Hydrothermal dewatering; Oxygen functional groups; Density functional theory; Bond dissociation enthalpy; Solid-state NMR
Density functional theory investigations of radical scavenging activity of 3â²-Methyl-quercetin
Keywords: enthalpy dissociative bond; Charge transfer; Density functional theory; Time dependent density functional theory; Bond dissociation enthalpy; Adiabatic ionization potential;
The chemistry of organo silanetriols
Keywords: enthalpy dissociative bond; AChE; acetylcholine esterase; AFM; atomic force microscopy; AKD; alkyl ketene dimer; APTES; 3-aminopropyltriethoxysilane; ASA; alkenyl succinic anhydride; aq.; aqueous; BDE; bond dissociation enthalpy; bpy; 4,4'-bipyridine; BSA; bovine serum albumin; CE
Radical scavenging activity characterization of synthetic isochroman-derivatives of hydroxytyrosol: A gas-phase DFT approach
Keywords: enthalpy dissociative bond; Isochroman; Hydroxytyrosol; DFT; Bond dissociation enthalpy; Structure-activity relationship;
Theoretical investigation on mechanism, kinetics and thermochemistry of gas-phase reactions of ethyl trifluoroacetate with OH radicals
Keywords: enthalpy dissociative bond; Fluoroesters; DFT; Isodesmic reactions; Bond dissociation enthalpy; Atmospheric lifetime
Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study
Keywords: enthalpy dissociative bond; Thermochemistry; Enthalpy of interaction; Bond dissociation enthalpy; Gas-phase acidity; Metal complex
Selected bioactives from callus cultures of olives (Olea europaea L. Var. Coratina) by LC-MS
Keywords: enthalpy dissociative bond; Coratina olive callus culture; Biophenol; Secoiridoids; HPLC-ESI-MS; ESI-MS/MS-CAD; Bond dissociation enthalpy;
The theoretical assessment and prediction of CBr bond dissociation enthalpies
Keywords: enthalpy dissociative bond; CBr; Bond dissociation enthalpy; Density functional theory;
Elucidation of antioxidant properties of wood bark derived saturated diarylheptanoids: A comprehensive (DFT-supported) understanding
Keywords: enthalpy dissociative bond; BDE; bond dissociation enthalpy; DFT; density functional theory; AAPH; 2,2â²-azobis(2-amidino-propane) dihydrochloride; DPPH; 1,1-diphenyl-2-picrylhydrazyl; ABTS; 2,2â²-azino-bis(3-ethylbenzo-thiazoline)-6-sulphonic acid diammonium salt; ORAC; oxygen ra
Quantum chemical and experimental study of 1,2,4-trihydroxy-para-menthane
Keywords: enthalpy dissociative bond; Thermodynamics; Rotamers; Bond dissociation enthalpy; B3LYP; Hydrogen bond;
Isolation, identification and radical scavenging activity of phlorotannin derivatives from brown algae, Ecklonia maxima: An experimental and theoretical study
Keywords: enthalpy dissociative bond; Brown algae; Ecklonia maxima; Phlorotannins; Radical scavenging activity; Hydrogen atom transfer mechanism; AAPH; 2,2â²-Azobis (2-methylpropionamidine) dihydrochloride; ABTS; 2,2â²-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid; BDE; bond dissociatio
Convenient synthesis of quinocetone metabolites: Characterization, theoretical investigation, and cytotoxicity study
Keywords: enthalpy dissociative bond; Quinocetone; Metabolites; Synthesis; Bond dissociation enthalpy; Cytotoxicity
A theoretical study on cellular antioxidant activity of selected flavonoids
Keywords: enthalpy dissociative bond; Flavonoids; Antioxidant; Free radicals; Density functional; Bond dissociation enthalpy
Oxidation of sterols: Energetics of C-H and O-H bond cleavage
Keywords: enthalpy dissociative bond; Phytosterol; Oxidation; Antioxidant; Bond dissociation enthalpy; Density Functional Theory;
PM6 and DFT study of free radical scavenging activity of morin
Keywords: enthalpy dissociative bond; HAT; hydrogen atom transfer; SET-PT; single electron transfer followed by proton transfer; SPLET; sequential proton loss electron transfer; BDE; bond dissociation enthalpy; IP; ionisation potential; PDE; proton dissociation enthalpy; PA; proton affinity;
DFT/B3LYP study of the substituent effects on the reaction enthalpies of the antioxidant mechanisms of Indole-3-Carbinol derivatives in the gas-phase and water
Keywords: enthalpy dissociative bond; I3C; Indole-3-Carbinol; IEF-PCM; integral equation formalism polarized continuum model; DFT; density functional theory; BDE; bond dissociation enthalpy; IP; ionization potential; PA; proton affinity; SET-PT; single electron transfer followed by proton tra
A DFT study on the structural, electronic properties and radical scavenging mechanisms of calycosin, glycitein, pratensein and prunetin
Keywords: enthalpy dissociative bond; Isoflavonoid; Antioxidant; Density functional theory; Bond dissociation enthalpy; Proton dissociation enthalpy; Ionization potential and spin density;
Mechanistic insight into the DPPH radical-scavenging activity of hydroxystilbene derivatives
Keywords: enthalpy dissociative bond; Hydroxystilbene derivatives; Quantum chemical calculation; Bond dissociation enthalpy; Ionization potential; H-atom transfer;
Density functional study on the bioactivity of ellagic acid, its derivatives and metabolite
Keywords: enthalpy dissociative bond; Ellagic acid; Antioxidant properties; Density functional theory; Bond dissociation enthalpy;
PO bond dissociation enthalpies: High-level ab initio and DFT study
Keywords: enthalpy dissociative bond; PO; Bond dissociation enthalpy; High level ab initio; DFT;
A DFT study on the radical scavenging potential of selected natural 3â²,4â²-dihydroxy aurones
Keywords: enthalpy dissociative bond; AH; Chain breaking antioxidant; BHT; butylated hydroxytoluene; B3LYP; Becke's 3 Lee Yang Parr functional; BSSE; basis set superposition error; BDE; Bond dissociation enthalpy; DFT; Density functional theory; DPPH; 1,1-diphenylpicrylhydrazyl; E; Energy; H;
Manganese lipoxygenase oxidizes bis-allylic hydroperoxides and octadecenoic acids by different mechanisms
Keywords: enthalpy dissociative bond; BDE; bond dissociation enthalpy; CP; chiral phase; HOME(mZ); hydroxy-(mZ)-octadecenoic acid; HOTrE; hydroxyoctadecatrienoic acid; HPLC; high performance liquid chromatography; HpODE; hydroperoxyoctadecadienoic acid; HpOME; hydroperoxyoctadecenoic acid; Hp
On the enthalpies of homolytic and heterolytic S-H bond cleavage in para and meta substituted thiophenols
Keywords: enthalpy dissociative bond; DFT; Bond dissociation enthalpy; Ionization potential; Proton affinity; Proton dissociation enthalpy;
Density functional theory for N-O bond dissociation enthalpies of quinoxaline-1,4-dioxide derivatives: Theoretical method assessment and prediction
Keywords: enthalpy dissociative bond; Density functional theory; Bond dissociation enthalpy; mPW1PW91; BMK; Quinocetone;
Study of the solvent effect on the enthalpies of homolytic and heterolytic N-H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine
Keywords: enthalpy dissociative bond; Substituted aniline; Solvent effect; Bond dissociation enthalpy; Ionization potential; Proton affinity; IEF-PCM;
Structure, electronic properties, and radical scavenging mechanisms of daidzein, genistein, formononetin, and biochanin A: A density functional study
Keywords: enthalpy dissociative bond; Isoflavonoid; Antioxidant; Density functional theory; Bond dissociation enthalpy; Hydrogen atom transfer;
Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids
Keywords: enthalpy dissociative bond; Flavonoids; Free radical scavenging; QSAR modeling; PM6 method; RM1 method; Bond dissociation enthalpy; ABTS assay; TEAC; VCEACABTS, 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid); AM1, Austin Model 1; BDE, bond dissociation enthalpy; CV, cross-val
A thermodynamic investigation of DPPH radical-scavenging mechanisms of folates
Keywords: enthalpy dissociative bond; Folates; Antioxidant; Density functional theory; Bond dissociation enthalpy; Ionization potential;
A theoretical study on NH bond dissociation enthalpies of oxo, thio and seleno carbamates and their N-protonated and N-deprotonated species
Keywords: enthalpy dissociative bond; Bond dissociation enthalpy; Proton affinities; Deprotonation affinities; Electron delocalization; Spin delocalization;
Prediction of bond dissociation enthalpy of antioxidant phenols by support vector machine
Keywords: enthalpy dissociative bond; Antioxidant; Bond dissociation enthalpy; Support vector machine; Phenols; QSPR
Electronic structure calculations of vitamin E analogues: A model for calculated geometries, hyperfine coupling constants, reaction enthalpies (ÎHr) and relative bond dissociation enthalpies (ÎBDE)
Keywords: enthalpy dissociative bond; Hyperfine coupling constants; Reaction enthalpy for H-atom abstraction; Bond dissociation enthalpy; Radicals; Anti-oxidants; Phenols;
DFT/B3LYP study of tocopherols and chromans antioxidant action energetics
Keywords: enthalpy dissociative bond; Bond dissociation enthalpy; Proton affinity; Proton dissociation enthalpy; Solvent effect; SPLET; BDE; PA; PDE; Phenol;
Accurate bond dissociation enthalpies of popular antioxidants predicted by the ONIOM-G3B3 method
Keywords: enthalpy dissociative bond; Antioxidant; ONIOM-G3B3; Bond dissociation enthalpy;
Mechanistic studies of phenolic antioxidants in reaction with nitrogen- and oxygen-centered radicals
Keywords: enthalpy dissociative bond; Phenolic antioxidants; Bond dissociation enthalpy; Molecular orbitals; Transition states; Nitrogen-centered radicals;
New insights into the interconversion mechanism between phenol and its isomers
Keywords: enthalpy dissociative bond; Phenol tautomerization; Bond dissociation enthalpy; CASSCF/CASPT2 calculations;
The applicability of AM1 and PM3 semi-empirical methods for the study of N-H bond dissociation enthalpies and ionisation potentials of amine type antioxidants
Keywords: enthalpy dissociative bond; Bond dissociation enthalpy; BDE; Ionisation potential; AM1 quantum chemical method; PM3 quantum chemical method; Amine; Aniline;
Exploring unusual antioxidant activity in a benzoic acid derivative: a proposed mechanism for citrinin
Keywords: enthalpy dissociative bond; Citrinin; Antioxidant; Mechanism; Bond dissociation enthalpy; Ionization potential; H-atom transfer; Single-electron transfer; Hydrogen bonding;
Theoretical study of phenolic antioxidants properties in reaction with oxygen-centered radicals
Keywords: enthalpy dissociative bond; Antioxidant activity; Phenols; Bond dissociation enthalpy; Molecular orbitales; Transition states;
Study of N-H, O-H, and S-H bond dissociation enthalpies and ionization potentials of substituted anilines, phenols, and thiophenols
Keywords: enthalpy dissociative bond; Bond dissociation enthalpy; BDE; Ionization potential; Aniline; Phenol; Thiophenol;
Theoretical elucidation on mechanism and reactivity of bisphenol A derivatives as inhibitors and radical scavengers in methacrylate polymerization
Keywords: enthalpy dissociative bond; Bisphenol A derivatives; Bond dissociation enthalpy; Radical scavenger; Density functional theory; Polymerization;
Cytotoxicity and cytoprotective activity in naphthalenediols depends on their tendency to form naphthoquinones
Keywords: enthalpy dissociative bond; NQ; naphthoquinones; ND; naphthalenediols; DPND; 1,4-dipropyl-2,3-naphthalenediol; BDEs; bond dissociation enthalpies; AAPH; 2,2â²-azobis(2-amidinopropane) hydrochloride; EGCG; epigallocatechin gallate; MTT; 3-(3,5-dimethylthiazol-2-yl)-2,5-diphenyltetra
Mechanism of cytotoxicity of catechols and a naphthalenediol in PC12-AC cells: the connection between extracellular autoxidation and molecular electronic structure
Keywords: enthalpy dissociative bond; PC12 adrenal pheochromocytoma cells; Catechol cytotoxicity; Quinone redox cycling; GSH upregulation; Autoxidation; Bond dissociation enthalpy; Free radicals;