Keywords: توتومرها; Tautomers; FTIR spectra; UV-vis spectra; NMR spectra; DFT calculations;
مقالات ISI توتومرها (ترجمه نشده)
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Keywords: توتومرها; Methyladenines; Tautomers; Energetic stabilities; Gold nanoparticles; Raman spectroscopy;
Keywords: توتومرها; Hygroscopic compound; Infrared and Raman spectra; Tautomers; Quantum chemical calculations; Modeling effect of wet environment
Keywords: توتومرها; 6-Amino-7-deazapurine; Tautomers; Binding modes; Gold nanoparticles; Silver nanoparticles; Raman spectroscopy
Keywords: توتومرها; Vibrational spectra; Tautomers; HOMO–LUMO; NBO
Synthesis and X-ray structure of a fluorinated 1,1-dialkoxy-3-iminoisoindoline acetal, an elusive phthalocyanine precursor
Keywords: توتومرها; Acetal; Perfluoroalkyl; Tautomers; X-ray structure;
Design of the novel neutral organic superacids by comprehensive DFT study on organic fluorosulfuric acids
Keywords: توتومرها; Fluorosulfuricacids; Organic superacid; DFT calculation; Aromaticity; Tautomers; NICS data; HOMA index;
UV-induced transformations in matrix-isolated 6âmethoxyindole
Keywords: توتومرها; 6-Methoxyindole; Matrix isolation; IR spectroscopy; Photochemistry; Conformational isomerization; Radical; Tautomers;
Conformational properties of DNA minor groove binder Hoechst 33258 in gas phase and in aqueous solution
Keywords: توتومرها; Hoechst 33258; DFT; Tautomers; Electronic spectra; NMR; Vibrational spectra;
Complex formation equilibria of Cu2 + and Zn2 + with Irbesartan and Losartan
Keywords: توتومرها; Diabetes; Sartans; Tautomers; Spectroscopy; Metal coordination;
Raman spectroscopy and quantum-mechanical analysis of tautomeric forms in cytosine and 5-methylcytosine on gold surfaces
Keywords: توتومرها; 5-Methylcytosine; Cytosine; Tautomers; Raman ring-breathing mode; Gold atom cluster calculation;
Solvatochromic properties of two related N-salicylidenanilines with dual fluorescence
Keywords: توتومرها; N-salicylidene-anilines; Solvatochromism; Tautomers; Fluorescence; Dipole moment;
Structure revision of pilidiostigmin from the leaves of Pilidiostigma glabrum
Keywords: توتومرها; YYSVRTTYQZTREX-UHFFFAOYSA-N; WWEDLXYMWOYUQO-UHFFFAOYSA-N; Structure revision; Pilidiostigma; Tautomers; ROESY exchange correlations; Phloroglucinol;
Simulation of the solid state and the first and second hydration shell of the xanthine oxidase inhibitor allopurinol: Structures obtained using DFT and MP2 methods
Keywords: توتومرها; Allopurinol; Zyloprim; Tautomers; Hydration; DFT; Molecular structure;
Comment on “Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid”
Keywords: توتومرها; Cyanuric acid; Infrared spectra; Raman spectra; Tautomers
DFT study on the oxygen transfer mechanism in nitroethenediamine based H2-receptor antagonists using the bis-dithiolene complex as the model catalyst for N-oxide reductase enzyme
Keywords: توتومرها; Nitroethenediamine; Density Functional Theory; N-oxide; Tautomers; Bis-dithiolene complex; N-oxide reductase
(E)-2-[(2-hydroxybenzylidene)amino]phenylarsonic acid Schiff base: Synthesis, characterization and theoretical studies
Keywords: توتومرها; E/Z isomers; o-Arsanilic acid; Schiff base; Tautomers; DFT theoretical calculations
Experimental and theoretical study of racemization, stability and tautomerism of vitamin C stereoisomers
Keywords: توتومرها; Vitamin C instability; Ascorbic acid stereoisomers; Tautomers; Optical activity; MP2; NMR;
FT-IR, FT-Raman spectra, and DFT computations of the vibrational spectra and molecular geometry of chlorzoxazone
Keywords: توتومرها; Chlorzoxazone; DFT; IR and Raman spectra; Tautomers; Solvent effects
A computational study of the structure, aromaticity and enthalpy of formation of UVA filter 4-tert-butyl-4â²-methoxydibenzoylmethane
Keywords: توتومرها; 4-tert-butyl-4â²-methoxydibenzoylmethane; Tautomers; Molecular structure; QTAIM analysis; NICS; Enthalpy of formation;
Electronic structure analysis of isomeric preferences of canonical and zwitterionic forms of lornoxicam
Keywords: توتومرها; Lornoxicam; Polymorph; Tautomers; Zwitterion (O); Zwitterion (N); Density functional theory;
Tautomerism of a thiabendazole fungicide on Ag and Au nanoparticles investigated by Raman spectroscopy and density functional theory calculations
Keywords: توتومرها; Thiabendazole; Tautomers; Au; Ag; Raman; DFT;
Tautomeric equilibrium of creatinine and creatininium cation in aqueous solutions explored by Raman spectroscopy and density functional theory calculations
Keywords: توتومرها; Water; DFT; Creatinine; Tautomers; Raman spectra;
On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X, Y = S, O)
Keywords: توتومرها; Oxadiazolone; Thiadiazolone; Constitutional isomers; Tautomers; Sulfur derivatives; DFT;
Structural evaluation of three 2-phenylpyrazolo[4,3-c]quinolin-3-one monohydrates
Keywords: توتومرها; Pyrazolo[4,3-c]quinolin-3-one; Tautomers; X-ray structure determination; Ab initio calculations;
Density functional study of the intramolecular proton transfer and conformations in hydroxyaminosilanethione
Keywords: توتومرها; Hydroxyaminosilanethione; Tautomers; Natural bond orbital; Stability;
Contribution of indazolinone tautomers to kinase activity
Keywords: توتومرها; Kinase inhibitors; Tautomers; Kdr; Indazolinones
Probing interaction of human serum albumin with the tautomers of 3,4′,7,8-tetrahydroxyflavone by spectroscopic and mass spectrometric approaches
Keywords: توتومرها; Human serum albumin; Tautomers; Binding mode; Fluorescence; Mass spectroscopy
Tautomeric equilibria of para-bromophenyl substituted arylhydrazones of β-diketones
Keywords: توتومرها; Arylhydrazones of β-diketones; Hydrogen bonding; Tautomers
Quantum chemical simulations of solvent influence on UV–vis spectra and orbital shapes of azoderivatives of diphenylpropane-1,3-dione
Keywords: توتومرها; Azoderivatives of β-diketones; Solvatochromic effect; Tautomers; DFT calculations
Gas-phase formation and reactions of radical cations of guanosine, deoxyguanosine and their homodimers and heterodimers
Keywords: توتومرها; Radical cations; Deoxyguanosine; Guanosine; Copper(II) complexes; Tautomers;
The role of tautomerization in acetylacetone as a complexing agent: Theoretical perspectives
Keywords: توتومرها; Tautomers; Acetylacetone; Complexing agent; CdS;
Spectroscopic and theoretical studies of the protonation of N-(5-nitrosalicylidene)-ethylamine
Keywords: توتومرها; 5-Nitrosalicyladehyde; Schiff base; FT-IR; NMR; Hydrogen bonds; Tautomers
Structure and normal vibrations in xanthine and its methyl derivatives from first principle calculations
Keywords: توتومرها; Tautomers; Vibrational spectra; Molecular electron density topography;
X-ray, spectroscopic and computational studies of the tautomeric structure of a new hydrazone of 5-nitrosalicylaldehyde with indole-3-acetic hydrazide
Keywords: توتومرها; 5-Nitrosalicyladehyde; Hydrazide, Spectroscopy; Hydrogen bonds; Tautomers; PM5
A theoretical study on vomitoxin and its tautomers
Keywords: توتومرها; Vomitoxin; Deoxynivalenol; Tautomers; Mycotoxin; Trichothecenes;
Ruthenium half-sandwich complexes with tautomerized pyrazolyl-pyridazine ligands: Synthesis, spectroscopic and molecular structural studies
Keywords: توتومرها; Tautomers; Arene ruthenium; Pyrazolyl-pyridazine ligands
A comparative study on hydrogen bonding ability of thioformohydroxamic acid and formohydroxamic acid
Keywords: توتومرها; Hydrogen bonding; Thiohydroxamic acid; Aggregates; Interaction energy; Tautomers;
On tautomeric equilibria in the guanazole molecule. A DFT study
Keywords: توتومرها; Guanazole; Tautomers; DFT; Gas phase; Water; IEF-PCM;
X-ray, 1H NMR and DFT study on 5-para-X-benzylidene-thiazolidine derivatives with XÂ =Â Br, F
Keywords: توتومرها; Thiazolidine-2-thione-4-one; X-ray diffraction; NMR; DFT calculations; Tautomers;
Post Hartree-Fock and density functional theory studies on Di-Protonated Allopurinol2+
Keywords: توتومرها; Allopurinol2+; Tautomers; Relative stability; Solvent effect; Fukui function; NMR chemical shift;
13C, 15N CP-MAS as well as FT-IR studies of gossypol derivatives with aromatic substituents in solid
Keywords: توتومرها; Gossypol; Hydrazones; Schiff bases; 13C CP-MAS; 15N CP-MAS; FT-IR; Hydrogen bonds; Tautomers
Examination of the mechanism of the intramolecular amination of N-(3-bromopyridin-2-yl)azaheteroarylamines and N-(2-chloropyridin-3-yl)azaheteroarylamines: a Pd-catalyzed amination and/or a base-assisted nucleophilic aromatic substitution?
Keywords: توتومرها; SNAr; Buchwald-Hartwig reaction; Aromaticity; Tautomers;
Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers
Keywords: توتومرها; Uracil; Diphosphouracil; Ab initio; Tautomers; Theoretical methods;
Molecular modeling of some 1H-benzimidazole derivatives with biological activity against Entamoeba histolytica: A comparative molecular field analysis study
Keywords: توتومرها; Amoebiosis; CoMFA; QSAR validation; Tautomers
FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
Keywords: توتومرها; 5-Aminouracil; IR and Raman spectra; DFT; Vibrational wavenumbers; Geometry optimization; Tautomers; Dimer;
Theoretical investigations of electronic structure and tautomerism in ground and excited states of 1-[N-(4-fluorophenyl)]naphthaldimine
Keywords: توتومرها; Hybrid density functional; Time-dependent density functional; Intramolecular excited state proton transfer; Tautomers;
Reduction of two isomeric oximes of aryl alkyl 1,2-diketones: Difference in products formed in polarography and controlled potential electrolysis
Keywords: توتومرها; Polarography; Cyclic voltammetry; Controlled potential electrolysis, Oximes; Reaction intermediates; Tautomers
Spectroscopic and PM5 studies of a new Schiff base of Gossypol with 4â²-aminobenzo-15-crown-5 in solution
Keywords: توتومرها; Gossypol; Schiff base; 4â²-Aminobenzo-15-crown-5; 13C NMR; 1H NMR; COSY; HETCOR; FT-IR; PM5; Tautomers; Hydrogen bonds;
1H, 13C and 15N NMR, FT-IR as well as PM5 studies of a new Schiff base of gossypol with 3,6-dioxadecylamine in solution
Keywords: توتومرها; Gossypol; Schiff base; 3,6-Dioxadecylamine; 15N NMR; 13C NMR; 1H NMR; COSY; HETCOR; FT-IR; PM5; Tautomers; Hydrogen bonds