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ESR measurement of the pKa of carboxyl radical and ab initio calculation of the carbon-13 hyperfine constant
Ab initio quadratic configuration interaction calculations of isotropic hyperfine coupling constants
Ab initio quadratic configuration interaction calculation of the isotropic hyperfine coupling constants in the ethyl radical
One-bond 13C-1H spin-coupling constants in aldofuranosyl rings: effect of conformation on coupling magnitude
Ab initio quadratic configuration interaction calculation of indirect NMR spin-spin coupling constants
Oligosaccharide Trans-Glycoside 3JCOCC KarplusCurves Are Not Equivalent: Effect of InternalElectronegative Substituents
Density Functional Theory Study of Ultrashort and Overlong CC Single Bonds and theLowest Nonbonding C···C Distance
B3LYP Investigation of HPO2, trans-HOPO, cis-HOPO, and Their Radical Anions
Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O)Molecules
13C-Labeled N-Acetyl-neuraminicAcid in Aqueous Solution: Detection and Quantification of AcyclicKeto, Keto Hydrate, and Enol Forms by 13C NMR Spectroscopy
Spectral, Kinetics, and Theoretical Studies of Radical Cations Derived from Thioanisole andIts Carboxylic Derivative
Hydrogen and Deuterium Atoms in Octasilsesquioxanes: Experimental and Computational Studies
Radical Production in the Radiolysis of Liquid Pyridine
Density Functional Calculations on Disaccharide Mimics: Studies ofMolecular Geometries and Trans-O-glycosidic 3JCOCH and 3JCOCCSpin-Couplings
Bimolecular Homolytic Substitution (SH2) Reactions withHydrogen Atoms. Time-Resolved Electron Spin ResonanceDetection in the Pulse Radiolysis of α-(Methylthio)acetamide
2-Deoxy-β-d-erythro-pentofuranose: Hydroxymethyl GroupConformation and Substituent Effects on Molecular Structure, RingGeometry, and NMR Spin−Spin Coupling Constants from QuantumChemical Calculations
13C−13C NMR Spin−Spin Coupling Constants in Saccharides: Structural Correlations Involving All Carbons in AldohexopyranosylRings
4JCOCCH and 4JCCCCH as Probes of Exocyclic Hydroxymethyl GroupConformation in Saccharides
[13C,15N]2-Acetamido-2-deoxy-d-aldohexoses and Their MethylGlycosides: Synthesis and NMR Investigations of J-CouplingsInvolving 1H, 13C, and 15N
Molecular Recognition of Trigonal Oxyanions Using a DitopicSalt Receptor: Evidence for Anisotropic Shielding Surfacearound Nitrate Anion
Carbohydrate Reaction Intermediates: Effect of Ring-OxygenProtonation on the Structure and Conformation ofAldofuranosyl Rings
13C−1H and 13C−13C Spin-Coupling Constants in Methylβ-d-Ribofuranoside and Methyl 2-Deoxy-β-d-erythro-pentofuranoside: Correlations with Molecular Structure andConformation
Three-Bond C−O−C−C Spin-Coupling Constants in Carbohydrates: Development of a Karplus Relationship
Reactions of 1-Hydroxy-1-methylethyl Radicals with NO2-: Time-Resolved Electron SpinResonance
13C−1H and 13C−13C Spin Couplings in[2‘-13C]2‘-Deoxyribonucleosides: Correlations with MolecularStructure
Geminal 2JCCH Spin−Spin Coupling Constants as Probes ofthe φ Glycosidic Torsion Angle in Oligosaccharides
Generation of Thiyl Radicals by the Photolysis of5-Iodo-4-thiouridine
Density Functional Studies of Hydrogen Atom Addition to the CS Bond
1JCH Correlates with Alcohol Hydrogen BondStrength
Lifetimes and Modes of Decay of Sulfur-Centered Radical Zwitterions ContainingCarboxylate and Phenyl Groups
On the Addition of •OH Radicals to the Ipso Positions of Alkyl-Substituted Aromatics: Production of 4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one in the Radiolytic Oxidation ofp-Cresol
EPR Detection of HNO2•- in the Radiolysis of Aqueous Nitrite and Quantum ChemicalCalculation of Its Stability and Hyperfine Parameters
2JCOC Spin−Spin Coupling Constants AcrossGlycosidic Linkages Exhibit a Valence Bond-AngleDependence
Hydroxymethyl Group Conformation in Saccharides:Structural Dependencies of 2JHH, 3JHH, and 1JCH Spin−SpinCoupling Constants
13C−1H and 13C−13C NMR J-Couplings in 13C-Labeled N-Acetyl-neuraminic Acid: Correlations with Molecular Structure
Evidence for β Scission in the Oxidation of Amino Acids
Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances
On the Association and Structure of RadicalsDerived from Dipyridil[3,2-a:2‘3‘-c]phenazine.Contrast between the Electrochemical, Radiolytic,and Photochemical Reduction Processes
Torsional effects on the one-bond 13C-13C spin coupling constant in ethylene glycol: insights into the behavior of 1JCC in carbohydrates
Ab initio molecular orbital calculations on isolated vibrational frequencies in AMe3 radicals and radical ions ( A = B-, C, N+, Al-, Si, P+)
Application of the photoinduced electron transfer model to the hydrated-electron spectrum
Ab initio molecular orbital calculations on the tert-butyl radical, its isoelectronic neighboring radical ions and their third-row congeners
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