Keywords: تغییرات شیمیایی NMR; Thioester compound; Vibrational wavenumbers; NMR chemical shifts; Electronic properties; DFT/B3LYP computations; Thermodynamic analysis;
مقالات ISI تغییرات شیمیایی NMR (ترجمه نشده)
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Keywords: تغییرات شیمیایی NMR; 4-amino-1,2,4-triazole; DFT calculations; NMR chemical shifts; FT-IR vibrational frequencies; Antileishmanial activity;
Gastroprotective activity of a pectic polysaccharide fraction obtained from infusion of Sedum dendroideum leaves
Keywords: تغییرات شیمیایی NMR; Sedum dendroideum; Polysaccharide; Gastroprotective; Araf; Arabinofuranose; DEPT; Distortionless enhancement by polarization transfer; dn/dc; Specific refractive index increment; ESBAL; Eluted polysaccharide fraction obtained after dialysis procedure; Gal
Is there substituent cross-interaction effect in all the conjugated systems containing CN polar bond? The substituent effects on the NMR chemical shifts of 2,5-disubstituted pyrimidines
Keywords: تغییرات شیمیایی NMR; 2,5-Disubstituted pyrimidine; Substituent effect; NMR chemical shifts; The cross-interaction effect (ÎÏ2); Quantitative structure-property relationship;
Synthesis, spectroscopic characterization and DFT calculations of novel Schiff base containing thiophene ring
Keywords: تغییرات شیمیایی NMR; 2-Hydroxy-5-(thiophen-2-yl)benzaldehyde; 2-Amino-6-methylbenzoic acid; Schiff base; Vibrational spectroscopy; NMR chemical shifts; Density Functional Theory (DFT);
Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV-vis. and NMR), HOMO-LUMO and NBO investigations on N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide
Keywords: تغییرات شیمیایی NMR; N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide; Molecular structure; Hirshfeld surface analysis; Vibrational spectroscopy; NMR chemical shifts; UV-Vis. spectroscopy;
A new 2,2â²-oxydianiline derivative symmetrical azomethine compound containing thiophene units: Synthesis, spectroscopic characterization (UV-Vis, FTIR, 1H and 13C NMR) and DFT calculations
Keywords: تغییرات شیمیایی NMR; 2-Hydroxy-5-(thiophen-2-yl)benzaldehyde; 2,2â²-Oxydianiline; Vibrational spectroscopy; NMR chemical shifts; Density functional theory (DFT);
Structural, spectroscopic, electronic, nonlinear optical and thermodynamic properties of a synthesized Schiff base compound: A combined experimental and theoretical approach
Keywords: تغییرات شیمیایی NMR; Vibrational spectroscopy; NMR chemical shifts; Electronic properties; DFT computations; NLO analysis; Thermodynamic properties;
Trends in NMR chemical shifts of d0 transition metal compounds
Keywords: تغییرات شیمیایی NMR; d0 transition metal compounds; Scandide contractions; Lanthanide contractions; Trends; NMR chemical shifts;
Theoretical studies on the conformation of large carbocyclic rings. I. 5,6,11,12,17,18-Hexahydrotribenzo[a,e,i]cyclododecane (1,2;5,6;9,10-tribenzododeca-1,5,8-triene)
Keywords: تغییرات شیمیایی NMR; Large rings; Conformation analysis; NMR chemical shifts; NMR coupling constants;
Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods
Keywords: تغییرات شیمیایی NMR; Ethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioates; DFT; GIAO; NMR chemical shifts; FT-IR; Ab initio
Direct measurement of the diamagnetic anisotropy of the ferrocenyl moiety: The origin of unusual 1H NMR shifts in ferrocenyl-triptycenes and barrelenes
Keywords: تغییرات شیمیایی NMR; Ferrocene; NMR chemical shifts; Aromaticity; Ring current; Magnetic anisotropy
Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO-LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations
Keywords: تغییرات شیمیایی NMR; 5-Nitroindan; Density functional theory; FTIR; FT-Raman; NMR chemical shifts; HOMO and LUMO;
FTIR, FT-Raman and NMR studies on 2,6-dichlorotoluene and 2-chloro-6-fluorotoluene based on density functional theory
Keywords: تغییرات شیمیایی NMR; 2,6-Dichlorotoluene; 2-Chloro-6-fluorotoluene; DFT; FTIR; FT-Raman; NMR chemical shifts
The structure of [18]-annulene: Computed Raman spectra, zero-point level and proton NMR chemical shifts
Keywords: تغییرات شیمیایی NMR; Bond alternation; Theoretical calculations; Zero-point level; Raman spectrum; NMR chemical shifts
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations
Keywords: تغییرات شیمیایی NMR; 1,2-Dichloro-4-nitrobenzene; 2,3,5,6-Tetrachloro-1-nitrobenzene; Density functional theory; FTIR; FT-Raman; NMR chemical shifts; Vibrational spectra
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene
Keywords: تغییرات شیمیایی NMR; Density functional theory; Vibrational spectra; 2-Chloro-4-nitro toluene; 4-Chloro-2-nitro toluene; HOMO–LUMO; NMR chemical shifts
Experimental and theoretical study on IR and NMR spectra of several tetrachlorinated diphenyl sulfides
Keywords: تغییرات شیمیایی NMR; Tetrachlorinated diphenyl sulfides; B3LYP; IR; NMR chemical shifts
Chemical shift tensors: Theory and application to molecular structural problems
Keywords: تغییرات شیمیایی NMR; NMR chemical shifts; NMR shielding; Molecular structure;
NMR studies of benzoannulation in lithium, sodium and potassium ortho-formylphenolates
Keywords: تغییرات شیمیایی NMR; Salicylaldehyde; o-Formylphenolates; Benzoannulation; NMR chemical shifts; Chelation;
On quasi-tranferable molecular fragments. Part III: Parameters for use in pluri-fragment models
Keywords: تغییرات شیمیایی NMR; Enthalpy of formation; Bond energies; Atomic charges; NMR chemical shifts;
Probing the molecular and electronic structure of the lichen metabolite usnic acid: A DFT study
Keywords: تغییرات شیمیایی NMR; DFT calculations; Structure; Vibrational frequencies; NMR chemical shifts; Absorption spectrum;
Does 7-norcaranone (bicyclo[4.1.0]heptan-7-one) exist?
Keywords: تغییرات شیمیایی NMR; Electronic spectra; Vibrational spectra; NMR chemical shifts; DFT calculations; GIAO;
On the calculation of 15N chemical shifts using linear regression formulae. A performance comparison of different methods
Keywords: تغییرات شیمیایی NMR; NMR chemical shifts; Linear regression formulae; Density functional theory;
Substituent effects in the 13C NMR chemical shifts of α-mono-substituted acetonitriles
Keywords: تغییرات شیمیایی NMR; NMR chemical shifts; Empirical calculations; Substituted acetonitriles;
How does β-cyclodextrin affect oxygen solubility in aqueous solutions of sodium perfluoroheptanoate?
Keywords: تغییرات شیمیایی NMR; Sodium perfluoroheptanoate; β-Cyclodextrin; Oxygen solubility; Aqueous solution; Self-aggregation; Inclusion; NMR chemical shifts
1-Boryl-3,4-dimethylphosphole trimer: Synthesis, crystal structure and quantum chemical calculations
Keywords: تغییرات شیمیایی NMR; Phospholes; Borylphosphole trimer; Synthesis; Ab initio calculations; NMR chemical shifts; Vibrational analysis
Comprehensive DFT and NMR studies on sparteine derivatives substituted in C2 position
Keywords: تغییرات شیمیایی NMR; Sparteine derivatives; Ab initio and DFT calculations; Structures; NMR chemical shifts; Rotating groups;
Stochastic models (cooperative and non-cooperative) for NMR analysis of the hetero-association of aromatic molecules in aqueous solution
Keywords: تغییرات شیمیایی NMR; Hetero-association model; Computational algorithm; NMR chemical shifts; Cooperativity parameter; Aromatic molecules;