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Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6‐311 + + G** calculated absolute shieldings
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2008.05.048openalex-snapshot
Structural studies of pyrido[1,2-c]pyrimidine derivatives by 13C CPMAS NMR, X-ray diffraction and GIAO/DFT calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2008.10.020openalex-snapshot
Structural study of diarylazoles related to Rimonabant
inferred← citeshttps://doi.org/10.1016/j.molstruc.2008.11.027openalex-snapshot
A theoretical and experimental NMR study of (+)-biotin methyl ester
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.03.028openalex-snapshot
A theoretical and NMR experimental study of N1,N3-di(3-aminoacridin-6-yl)-isophthalamide and N2,N6-di(3-aminoacridin-6-yl)-2,6-dicarboxamide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.08.018openalex-snapshot
The structure of two pyrazole esters related to Rimonabant
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.12.045openalex-snapshot
Structures of cyclohexane-1,3-dione and 4-hydroxycyclohexane-1,3-dione in solutions – An NMR and GIAO-DFT computational study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.06.022openalex-snapshot
An experimental and theoretical study of 1J(13C–14N) coupling constants in nitro-aromatic and nitro-heteroaromatic compounds
inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.10.023openalex-snapshot
Crystal and molecular structure of three biologically active nitroindazoles
inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.11.054openalex-snapshot
Synthesis of [1,2,4]-triazolo[1,5-a]pyrimidines by Dimroth rearrangement of [1,2,4]-triazolo[4,3-a]pyrimidines: A theoretical and NMR study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.07.031openalex-snapshot
Tautomerism of hydroxychromenopyrazoles
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.11.029openalex-snapshot
Two polymorphs of 8-hydroxycarbostyril: X-ray crystallography, solid-state NMR and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.02.013openalex-snapshot
The tautomeric structures of 3(5),3′(5′)-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.04.049openalex-snapshot
The tautomerism of fluorinated indazolinones in the solid state
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.04.064openalex-snapshot
A combined DFT – NMR study of cyclic 1,2-diones and methyl ethers of their enols: The power and limitations of the method based on theoretical predictions of 13C NMR chemical shifts
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.10.040openalex-snapshot
A theoretical study of the structure and protonation of Palbociclib (PD 0332991)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.07.020openalex-snapshot
The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.03.059openalex-snapshot
Synthesis, characterization, antibacterial activity and quantum chemical studies of N’-Acetyl propane sulfonic acid hydrazide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.07.055openalex-snapshot
Synthesis, structure and biological activity of 3(5)-trifluoromethyl-1H-pyrazoles derived from hemicurcuminoids
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.02.020openalex-snapshot
The structure and properties of 5,6-dinitro-1H-benzotriazole
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.05.002openalex-snapshot
Biologically active Schiff bases containing thiophene/furan ring and their copper(II) complexes: Synthesis, spectral, nonlinear optical and density functional studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.07.122openalex-snapshot
Synthesis, characterization, computational studies, antimicrobial activities and carbonic anhydrase inhibitor effects of 2-hydroxy acetophenone-N-methyl p-toluenesulfonylhydrazone and its Co(II), Pd(II), Pt(II) complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.08.014openalex-snapshot
An unexpected reaction pathway in the synthesis of the ABCE framework of strychnine-type alkaloids – A multidisciplinary study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.10.046openalex-snapshot
Synthesis and isomerization of acridine substituted 1,3-thiazolidin-4-ones and 4-oxo-1,3-thiazolidin-5-ylidene acetates. An experimental and computational study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.10.112openalex-snapshot
Molecular structure in the solid state by X-ray crystallography and SSNMR and in solution by NMR of two 1,4-diazepines
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.03.118openalex-snapshot
Synthesis, characterization, spectroscopic properties, DFT calculations and antimicrobial activities of p-toluenesulfonamide,N,N′-1,3-propanediylbis(ptspr) and [Cu(II) (phenanthroline)2]ptspr
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.06.004openalex-snapshot
Synthesis, characterization, antimicrobial activity, carbonic anhydrase enzyme inhibitor effects, and computational studies on new Schiff bases of Sulfa drugs and their Pd(II), Cu(II) complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.06.076openalex-snapshot
Synthesis, characterization, DFT studies of piperazine derivatives and its Ni(II), Cu(II) complexes as antimicrobial agents and glutathione reductase inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.01.081openalex-snapshot
A theoretical study on 1H/13C/31P NMR chemical shifts, and the correlation between 2JP–H and the electronic structure of different phosphoryl benzamide derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.04.059openalex-snapshot
Syntheses, characterizations, crystal structures and efficient NLO applications of new organic compounds bearing 2-methoxy-4-nitrobenzeneamine moiety and copper (II) complex of (E)-N'-(3, 5-dichloro-2-hydroxybenzylidene) benzohydrazide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.07.016openalex-snapshot
Sulfonamide-derived hydrazone compounds and their Pd (II) complexes: Synthesis, spectroscopic characterization, X-ray structure determination, in vitro antibacterial activity and computational studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131295openalex-snapshot
Molecular structure, spectroscopy and photochemistry of alprazolam
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131775openalex-snapshot
A new tetramine bis(2-naphthol)-derivative fluorescent chemosensor for aluminum ion (Al3+)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132883openalex-snapshot
Determination of the tautomerism of albendazole desmotropes using solution and solid state NMR together with DFT theoretical calculations, both energies and chemical shifts
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133510openalex-snapshot
Identifying the meta, para and ortho isomers in octa(aminophenyl)silsesquioxane (OAPS) from joint experimental characterizations and theoretical predictions of the IR and NMR spectra
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144176openalex-snapshot
The structure of N-(5-aminopyrimidin-2-yl)-N-methyl-2-methoxymethylaniline in solid state (X-ray crystallography) and in solution (NMR) and determination of its protonation site
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146855openalex-snapshot
Synthesis and comprehensive characterization of a chloropyridyl hydrazone-oxime: Crystal structure, NBO, ELF/LOL, NCI-RDG analyses, and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.pnmrs.2017.08.001openalex-snapshot
Calculation of 15 N NMR chemical shifts: Recent advances and perspectives
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2016.06.013openalex-snapshot
On NMR prediction of the antioxidant effectiveness of p-substituted diphenyl amines
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2017.07.027openalex-snapshot
On NMR prediction of the antioxidant effectiveness of heterocyclic nitrogen compounds and substituted amines in styrene-butadiene rubber
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2020.109196openalex-snapshot
Comparative study of p-phenylenediamine antioxidant effectiveness in styrene-butadiene and polyisoprene rubber through NMR calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2012.01.065openalex-snapshot
Conformational analysis, vibrational and NMR spectroscopic study of the methanesulfonamide-N,N′-1,2-ethanediylbis
inferred← citeshttps://doi.org/10.1016/j.saa.2012.11.043openalex-snapshot
Molecular structure, FT-IR, FT-Raman, NMR studies and first order molecular hyperpolarizabilities by the DFT method of mirtazapine and its comparison with mianserin
inferred← citeshttps://doi.org/10.1016/j.ssnmr.2008.06.003openalex-snapshot
13C CPMAS NMR and DFT calculations of anthocyanidins
inferred← citeshttps://doi.org/10.1016/j.ssnmr.2008.10.002openalex-snapshot
13C, 15N CPMAS NMR and GIAO DFT calculations of stereoisomeric oxindole alkaloids from Cat's Claw (Uncaria tomentosa)
inferred← citeshttps://doi.org/10.1016/j.tet.2009.05.017openalex-snapshot
Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
inferred← citeshttps://doi.org/10.1016/j.tet.2011.04.067openalex-snapshot
A 13C and 15N experimental NMR and theoretical study of the structure of linear primary aliphatic amines and ammonium salts: from C1 to C18
inferred← citeshttps://doi.org/10.1016/j.tet.2011.09.083openalex-snapshot
Oxazolidinone cross-alkylation during Evans’ asymmetric alkylation reaction
inferred← citeshttps://doi.org/10.1016/j.tet.2013.06.072openalex-snapshot
A theoretical study on the aromaticity of benzene and related derivatives incorporating a C–C C–C fragment
inferred← citeshttps://doi.org/10.1016/j.tet.2014.02.075openalex-snapshot
An experimental and theoretical study of the structure of Lamotrigine in its neutral and protonated forms: evidence of Lamotrigine enantiomers
inferred← citeshttps://doi.org/10.1016/j.tet.2014.09.018openalex-snapshot
A theoretical and experimental study of the racemization process of hexaaza[5]helicenes
inferred← citeshttps://doi.org/10.1016/j.tet.2015.06.059openalex-snapshot
Partially hydrogenated 2-amino[1,2,4]triazolo[1,5-a]pyrimidines as synthons for the preparation of polycondensed heterocycles: reaction with α-bromoketones
inferred← citeshttps://doi.org/10.1016/j.tet.2018.02.041openalex-snapshot
The structure of fosfomycin salts in solution and in the solid state by nuclear magnetic resonance spectroscopy and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.tet.2019.130690openalex-snapshot
A structural study of new tetrakis(1H-pyrazol-1-yl)methanes
inferred← citeshttps://doi.org/10.1016/j.tet.2021.132413openalex-snapshot
The mechanism of the reaction of hydrazines with α,β-unsaturated carbonyl compounds to afford hydrazones and 2-pyrazolines (4,5-dihydro-1H-pyrazoles): Experimental and theoretical results
inferred← citeshttps://doi.org/10.1016/j.tetasy.2010.02.023openalex-snapshot
A theoretical analysis of the conformational space of tris(2-methylbenzimidazol-1-yl)methane
inferred← citeshttps://doi.org/10.1016/j.tetlet.2008.09.131openalex-snapshot
The use of a molecular balance derived from 5,5′-bipyrazole to calculate π−π stacking interactions
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.11.005openalex-snapshot
Does 7-norcaranone (bicyclo[4.1.0]heptan-7-one) exist?
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.11.024openalex-snapshot
A theoretical comparison of the chemical shifts of three related heterocycles: 1H-pyrazoles, 1H-1,2,4-triazoles and 1H-1,2,4-diazaphospholes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00648openalex-snapshot
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00481openalex-snapshot
Improving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation
inferred← citeshttps://doi.org/10.1021/acs.joc.2c00154openalex-snapshot
Study of the Addition Mechanism of 1H-Indazole and Its 4-, 5-, 6-, and 7-Nitro Derivatives to Formaldehyde in Aqueous Hydrochloric Acid Solutions
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b10457openalex-snapshot
A Benefit of Using the IDSCRF- over UFF-Radii Cavities and Why Joint Correlations of NMR Chemical Shifts Can Be Advantageous: Condensed Pyridines as an IEF-PCM/GIAO/DFT Case Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b04843openalex-snapshot
Formation Constants and Conformational Analysis of Carbamates in Aqueous Solutions of 2-Methylpiperidine and CO2 from 283 to 313 K by NMR Spectroscopy
inferred← citeshttps://doi.org/10.1021/acsomega.0c03843openalex-snapshot
Regiospecific Synthesis and Structural Studies of 3,5-Dihydro-4 H -pyrido[2,3- b ][1,4]diazepin-4-ones and Comparison with 1,3-Dihydro-2 H -benzo[ b ][1,4]diazepin-2-ones
inferred← citeshttps://doi.org/10.1021/acsomega.9b03273openalex-snapshot
Reactions of Bifunctional Perfluoroarylsilanes with Activated C–F Bonds in Perfluorinated Arenes
inferred← citeshttps://doi.org/10.1021/cr500520sopenalex-snapshot
Dimerization of Aromatic C-Nitroso Compounds
inferred← citeshttps://doi.org/10.1021/ic102314ropenalex-snapshot
Unprecedented 1,3-Diaza[3]ferrocenophane Scaffold as Molecular Probe for Anions
inferred← citeshttps://doi.org/10.1021/jp110888mopenalex-snapshot
Structure of Neutral Molecules and Monoanions of Selected Oxopurines in Aqueous Solutions As Studied by NMR Spectroscopy and Theoretical Calculations
inferred← citeshttps://doi.org/10.1021/jp205449aopenalex-snapshot
DFT and AIM Study of the Protonation of Nitrous Acid and the p K a of Nitrous Acidium Ion
inferred← citeshttps://doi.org/10.1021/jp306422copenalex-snapshot
Scalar Relaxation of the Second Kind: A Potential Source of Information on the Dynamics of Molecular Movements. 1. Investigation of Solution Reorientation of N-Methylpyridone and 1,3-Dimethyluracil Using Measurements of Longitudinal Relaxation Rates in the Rotating Frame
inferred← citeshttps://doi.org/10.1021/jp710952ropenalex-snapshot
Preferential Protonation and Methylation Site of Thiopyrimidine Derivatives in Solution: NMR Data
inferred← citeshttps://doi.org/10.1021/mp500539gopenalex-snapshot
Investigating Albendazole Desmotropes by Solid-State NMR Spectroscopy
inferred← citeshttps://doi.org/10.1021/ol303146aopenalex-snapshot
Fluevirosines A–C: A Biogenesis Inspired Example in the Discovery of New Bioactive Scaffolds from Flueggea virosa
inferred← citeshttps://doi.org/10.1039/b801271gopenalex-snapshot
Physical methods and techniques : NMR spectroscopy
inferred← citeshttps://doi.org/10.1039/b803855dopenalex-snapshot
A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles
inferred← citeshttps://doi.org/10.1039/b822068aopenalex-snapshot
Physical methods and techniques : NMR spectroscopy
inferred← citeshttps://doi.org/10.1039/c0ce00249fopenalex-snapshot
Fast degenerate double proton transfer in the solid state between two indazolinone tautomers
inferred← citeshttps://doi.org/10.1039/c2oc90013kopenalex-snapshot
Physical methods and techniques NMR spectroscopy
inferred← citeshttps://doi.org/10.1039/c3nj00186eopenalex-snapshot
The reaction of NH-indazoles with 1-fluoro-2,4-dinitrobenzene: the unusual formation of benzotriazole-N-oxides
inferred← citeshttps://doi.org/10.1039/c3nj40921jopenalex-snapshot
A silver complex of chloroquine: synthesis, characterization and structural properties
inferred← citeshttps://doi.org/10.1039/c3ob41587bopenalex-snapshot
15N NMR spectroscopic and theoretical GIAO-DFT studies for the unambiguous characterization of disubstituted 1,2,3-triazoles
inferred← citeshttps://doi.org/10.1039/c4ra08155bopenalex-snapshot
Influence of metal ions (Zn 2+ , Cu 2+ , Ca 2+ , Mg 2+ and Na + ) on the water coordinated neutral and zwitterionic l -histidine dimer
inferred← citeshttps://doi.org/10.1039/c5cp00240kopenalex-snapshot
Quantum chemical calculations of 31 P NMR chemical shifts: scopes and limitations
inferred← citeshttps://doi.org/10.1039/c5cp00722dopenalex-snapshot
Theoretical gas to liquid shift of 15 N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations
inferred← citeshttps://doi.org/10.1039/c6cp04940kopenalex-snapshot
Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies
inferred← citeshttps://doi.org/10.1039/c6ob02450eopenalex-snapshot
Systematic investigation of DFT-GIAO 15 N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides
inferred← citeshttps://doi.org/10.1039/c7dt01605kopenalex-snapshot
The isomeric structure of pentacoordinate chiral spirophosphoranes in solution by the combined use of NMR experiments and GIAO DFT calculations of NMR parameters
inferred← citeshttps://doi.org/10.1039/c9cp03209fopenalex-snapshot
The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1 H -benzotriazole polymorphs
inferred← citeshttps://doi.org/10.1039/c9nj00824aopenalex-snapshot
The extraordinary richness of the reaction between diazomethane and tetracyanoethylene: can computational calculations shed light on old papers?
inferred← citeshttps://doi.org/10.1039/d6nj00948dopenalex-snapshot
Dynamic NMR spectroscopic and computational studies of 1 H -pyrazoles: determination of the prototropic barriers
inferred← citeshttps://doi.org/10.1080/00387010.2012.691597openalex-snapshot
Theoretical and Experimental NMR Study of a Series of Five Nitrobenzene-1,2-Diamines
inferred← citeshttps://doi.org/10.1080/10426507.2019.1688812openalex-snapshot
Theoretical calculations of the chemical shifts of cyclo[n]phosphazenes for n = 2, 3, 4 and 5 (X2PN)n with X = CH3, F, Cl and Br: the effect of relativistic corrections
inferred← citeshttps://doi.org/10.1080/14756366.2019.1584621openalex-snapshot
Inhibition potential of phenolic constituents from the aerial parts of Tetrastigma hemsleyanum against soluble epoxide hydrolase and nitric oxide synthase
inferred← citeshttps://doi.org/10.1107/s0108270113018969openalex-snapshot
A tris(pyrazol-1-yl)methane bearing carboxylic acid groups at position 4: {1-[bis(4-carboxy-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylato}sodium dihydrate
inferred← citeshttps://doi.org/10.1107/s2053229616007385openalex-snapshot
The structures of two scorpionates: thallium tetrakis(3-phenyl-1H-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borate
inferred← citeshttps://doi.org/10.1107/s205322961900144xopenalex-snapshot
The structure of the anti-aging agent J147 used for treating Alzheimer's disease
inferred← citeshttps://doi.org/10.1134/s0036024420010045openalex-snapshot
Experimental Spectroscopic and Theoretical Studies of New Synthesized Sulfonamide Derivatives
inferred← citeshttps://doi.org/10.1139/cjc-2023-0076openalex-snapshot
An NMR experimental and theoretical study of pyrazagalloles, the gallium analogues of pyrazaboles
inferred← citeshttps://doi.org/10.1139/cjc-2024-0142openalex-snapshot
Conflicting findings in pyrrolo[1,2-d]tetrazoles: a computational study
inferred← citeshttps://doi.org/10.1139/v09-018openalex-snapshot
Measurement and calculation of 13 C and 15 N NMR chemical-shift tensors of a push–pull ethylene
inferred← citeshttps://doi.org/10.1371/journal.pone.0113841openalex-snapshot
Adamantyl Analogues of Paracetamol as Potent Analgesic Drugs via Inhibition of TRPA1
inferred← citeshttps://doi.org/10.2174/138527210793563215openalex-snapshot
From Relative to Absolute Configuration of Complex Natural Products: Interplay Between NMR, ECD, VCD, and ORD Assisted by ab initio Calculations
inferred← citeshttps://doi.org/10.24820/ark.5550190.p011.489openalex-snapshot
High yield synthesis of trans-azoxybenzene versus 2-isopropoxy-4-nitrobenzoic acid: influence of temperature and base concentration
inferred← citeshttps://doi.org/10.3390/molecules22112003openalex-snapshot
19F‐NMR Diastereotopic Signals in Two N-CHF2 Derivatives of (4S,7R)-7,8,8-Trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole
inferred← citeshttps://doi.org/10.3390/molecules24030568openalex-snapshot
An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1H-Pyrazole with Chloroform and Characterization of the Four Isomers
inferred← citeshttps://doi.org/10.3390/molecules28237729openalex-snapshot
NMR “Finger Prints” of N-Heterocyclic Carbenes, DFT Analysis: Scopes and Limitations
inferred← citeshttps://doi.org/10.3762/bjoc.10.70openalex-snapshot
Use of activated enol ethers in the synthesis of pyrazoles: reactions with hydrazine and a study of pyrazole tautomerism
inferred← citeshttps://doi.org/10.3762/bjoc.9.253openalex-snapshot
Structure of 1,5-benzodiazepinones in the solid state and in solution: Effect of the fluorination in the six-membered ring
inferred← citeshttps://doi.org/10.3998/ark.5550190.0015.203openalex-snapshot
A theoretical study of the mechanism of oxidation of 1H-pyrazolines to 1H-pyrazoles by molecular bromine
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