Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals

scientific article published on March 2004

Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals is …
instance of (P31):
scholarly articleQ13442814
review articleQ7318358

External links are
P356DOI10.1021/CR960085F
P698PubMed publication ID15008622

P2093author name stringVincenzo Barone
Roberto Improta
P433issue3
P304page(s)1231-1254
P577publication date2004-03-01
P1433published inChemical ReviewsQ900502
P1476titleInterplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals
P478volume104

Reverse relations

cites work (P2860)
Q58010143A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
Q43191250A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications
Q46644800A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
Q51941492A polarizable continuum approach for the study of heterogeneous dielectric environments.
Q46830197Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals
Q41875332Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical
Q53085128Amidinoquinoxaline N-oxides: spin trapping of O- and C-centered radicals.
Q56991917Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F(2)CN and F(2)BO case
Q51729097Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone.
Q24648535Chemical magnetoreception in birds: the radical pair mechanism
Q58228532Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]
Q45097679Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study
Q57534238Computational Spectroscopy Tools for Molecular Structure Analysis
Q46446367DFT calculations as a powerful tool for ESR spin trapping experiments.
Q48052637Dehydro-oxazole, thiazole and imidazole radicals: insights into the electronic structure, stability and reactivity aspects
Q35602474EPR and Quantum Chemical Studies of the pH-sensitive Imidazoline and Imidazolidine Nitroxides with Bulky Substituents
Q46202256ESR and calculations on electronic structure of phenalenyl and phenalenyl derivative radicals
Q37722646Environmental effects in computational spectroscopy: accuracy and interpretation.
Q36141348Evaluating oxidative stress in human cardiovascular disease: methodological aspects and considerations
Q47137271Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.
Q41898175Experimental and Theoretical Examination of the Radical Cations Obtained from the Chemical and Electrochemical Oxidation of 5-Aminothiazoles.
Q40302757Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.
Q44540033Extension of the AMBER force field to cyclic α,α dialkylated peptides
Q64280260Fatty Acid Binding to Human Serum Albumin in Blood Serum Characterized by EPR Spectroscopy
Q45147916First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy
Q50090357Hyperfine coupling tensors of the benzosemiquinone radical anion from Car-Parrinello molecular dynamics
Q49060826Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K.
Q43269866Imidazoline-N-oxyl: a DFT study of its protonation reaction.
Q31143489Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data
Q38024671Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.
Q42278022Integrated Computational Approach to the Electron Paramagnetic Resonance Characterization of Rigid 310-Helical Peptides with TOAC Nitroxide Spin Labels.
Q53113313Landscape of the structure-O-H bond dissociation energy relationship of oximes and hydroxylamines.
Q56505726Magnetic field effects in chemical systems
Q46973912Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals
Q50094857Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding
Q47398882New results for the formation of a muoniated radical in the Mu + Br2 system: a van der Waals complex or evidence for vibrational bonding in Br-Mu-Br?
Q37416953Nitroxyl radical plus hydroxylamine pseudo self-exchange reactions: tunneling in hydrogen atom transfer
Q46800912On the interpretation of continuous wave electron spin resonance spectra of tempo-palmitate in 5-cyanobiphenyl
Q57992176Order parameters of α,ω-diphenylpolyenes in a nematic liquid crystal from an integrated computational and C13 NMR spectroscopic approach
Q58010128Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals
Q46502007Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations
Q37933188Progress and challenges in the calculation of electronic excited states.
Q58009347Quantum Chemistry and EPR Parameters
Q57825509Solution dynamics of agostic interactions in T-shaped Pt(ii) complexes from ab initio molecular dynamics simulations
Q46838463Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics
Q50691706Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal.
Q82465323Spin relaxation of a short-lived radical in zero magnetic field
Q51050621Spin-labelled diketopiperazines and peptide-peptoid chimera by Ugi-multi-component-reactions.
Q53148752The electronic structure of the lutein triplet state in plant light-harvesting complex II.
Q87113611Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: g Matrix
Q41721855Toward a General Yet Effective Computational Approach for Diffusive Problems: Variable Diffusion Tensor and DVR Solution of the Smoluchowski Equation along a General One-Dimensional Coordinate
Q42681671Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases
Q56992607Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F(2)NO
Q83826729Using polarized muons as ultrasensitive spin labels in free radical chemistry
Q42646572Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Q44992641Zero-point corrections for isotropic coupling constants for cyclohexadienyl radical, C₆H₇ and C₆H₆Mu: beyond the bond length change approximation

Search more.