Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Nuclear magnetic resonance; Coupling constant; Intramolecular interactions; Solvent effect;
مقالات ISI تجزیه و تحلیل سازگاری (ترجمه نشده)
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Keywords: تجزیه و تحلیل سازگاری; Fischer carbene; Molybdenum; DFT; Conformation analysis; NBO analysis
Keywords: تجزیه و تحلیل سازگاری; Configuration determination; Ab initio calculation; Conformation analysis; Natural product; NMR/CD spectroscopy; Endangered species;
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Hyperconjugation; NMR spectroscopy; Physical organic chemistry; Sulfur–Fluorine Gauche Effect
Anagostic interactions in chiral separation. Polymorphism in a [Co(II)(L)] complex: Crystallographic and theoretical studies
Keywords: تجزیه و تحلیل سازگاری; Chiral separation; Polymorphism; cis-1,2-Disubstituted cyclohexane conformers; Anagostic interactions; Conformation analysis; DFT calculations;
Photoisomerization of cyclopentene-based β-(2-furanyl)- and β-(2-thienyl)enones
Keywords: تجزیه و تحلیل سازگاری; Photochemistry; UV/Vis spectroscopy; Fluorescence spectroscopy; Conformation analysis; X-Ray diffraction;
Dicitrinone D, an antimitotic polyketide isolated from the marine-derived fungus Penicillium citrinum
Keywords: تجزیه و تحلیل سازگاری; Marine-derived fungus; Polyketide; Structure elucidation; Conformation analysis; Microtubule-destabilizing; XGSFTGPACVBVKR-LDYMZIIASA-N;
Pronounced conformational flexibility of physiological (l-histidinato)(l-threoninato)copper(II) in aqueous solution disclosed by a quantum chemical study
Keywords: تجزیه و تحلیل سازگاری; DFT; density functional theory; Cu(aa)2; bis(amino acidato) copper(II); Cu(l-His)2; bis(l-histidinato)copper(II); Cu(l-His)(l-Thr); (l-histidinato)(l-threoninato)copper(II); Cu(l-Thr)2; bis(l-threoninato)copper(II); Cu(l-aThr)2; bis(l-allo-threoninato)cop
Vibrational spectra, normal coordinate analysis, and conformation of bis(ɑ-cyanoacetylacetonato)Cu(II)
Keywords: تجزیه و تحلیل سازگاری; Copper (II) α-cyanoacetylacetonate; Conformation analysis; NBO; AIM; Vibrational assignment; Normal coordinate analysis
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: تجزیه و تحلیل سازگاری; Large rings; Conformation analysis; NMR chemical shifts; NMR coupling constants;
Synthesis, conformational analysis and SAR research of OSW-1 analogues
Keywords: تجزیه و تحلیل سازگاری; OSW-1 analogues; Synthesis; Conformation analysis; Molecule simulation; Antitumor activity;
Ring distortion in pyranosides caused by per-O-sulfation
Keywords: تجزیه و تحلیل سازگاری; Pyranoside; O-sulfation; Conformation analysis; ab initio calculations;
Conformational landscape of indan-5-ol: A free-jet millimetre wave study
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Rotational spectroscopy; Supersonic expansion; Indanols;
Discovery of selective N-[3-(1-methyl-piperidine-4-carbonyl)-phenyl]-benzamide-based 5-HT1F receptor agonists: Evolution from bicyclic to monocyclic cores
Keywords: تجزیه و تحلیل سازگاری; Serotonin; Selectivity; 5-HT1F; Conformation analysis; Electrostatic and steric interactions;
Anti-inflammation furanoditerpenoids from Caesalpinia minax Hance
Keywords: تجزیه و تحلیل سازگاری; FUEMRDUPCPFBAQ-NFULFNSNSA-N; KRHVJQKWELQGPY-QGEKGGCWSA-N; OOUAFSXMWSCEGT-OEUDVJJISA-N; JIKAOWSAQOJBMZ-DHUJPDJZSA-N; KRTDSTYERVHJLI-SBRNPDNRSA-N; OZMSPYFQLYZNFR-GWKQGQDASA-N; Caesalpinia minax Hance; Caesalpinia; A-seco-rearranged cassane; Anti-inflammatio
13C-NMR glycosylation effects in (1→3)-linked furanosyl-pyranosides
Keywords: تجزیه و تحلیل سازگاری; 13C NMR chemical shifts; 13C NMR glycosylation effects; Furanosides; Conformation analysis; ab initio calculations
Synthesis and studies of symmetric dibenzothienylcyclopentenes
Keywords: تجزیه و تحلیل سازگاری; Photochromism; UV-vis spectroscopy; NMR spectroscopy; Conformation analysis; Density functional calculations; X-ray diffraction;
Design and synthesis of 2-(1,3-dialkoxy-2-methylpropan-2-yl)-1,3-diarylpropanes as tethering units for folded H-stacking polymers
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; H-Stacking; Folded polymers; Fluorescence;
Conformation analysis and computation of energy barrier to rotation about CN bond in para-methylphenyl carbamate and its solvent dependence in comparison with tertiary carbamates and tertiary amides
Keywords: تجزیه و تحلیل سازگاری; Primary carbamate; Rotation energy barrier about CN; Conformation analysis; Solvent dependence; X-ray analysis; Ab initio and density functional calculations
Shaping up for structural glycomics: a predictive protocol for oligosaccharide conformational analysis applied to N-linked glycans
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Glycome; Microsecond timescale; Kinetics; Molecular dynamics; Puckering;
Generalized anomeric effect of α-chloro-O-oxime ethers; influence of various substitutions by DFT, NBO and AIM studies
Keywords: تجزیه و تحلیل سازگاری; Anomeric effect; α-Halo-O-oxime ethers; Conformation analysis; Hyperconjugation; Substitution effect; Charge transfer;
Synthesis and conformational analysis of neoglycoconjugates derived from O- and S-glucose
Keywords: تجزیه و تحلیل سازگاری; Carbohydrates; Glycoconjugates; Cross-coupling; NMR spectroscopy; Conformation analysis
A solvent-dependent peptide spring unraveled by 2D-NMR
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Diethylglycine; IR absorption; NMR; Peptides;
Conformational properties of two exopolysaccharides produced by Inquilinus limosus, a cystic fibrosis lung pathogen
Keywords: تجزیه و تحلیل سازگاری; Bacterial exopolysaccharides; Inquilinus limosus; Lung opportunists; Molecular modelling; Carbohydrates; Conformation analysis
Stochastic searches and NMR experiments on four Lewis A analogues: NMR experiments support some flexibility around the fucosidic bond
Keywords: تجزیه و تحلیل سازگاری; Carbohydrates; Conformation analysis; NMR spectroscopy; Lewis A
Structural and vibrational study on N-(biphenyl-2-thiocarbamoyl)-4-phenylcarboxamide
Keywords: تجزیه و تحلیل سازگاری; Thiourea derivative; Crystal structure; Conformation analysis; Hydrogen bonds; DFT calculations; Vibrational studies;
Density functional study on the structural conformations, intramolecular charge transfer and vibrational spectra of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
Keywords: تجزیه و تحلیل سازگاری; 4-Hydroxy-3-methoxy-5-nitrobenzaldehyde; Density functional theory; Intramolecular hydrogen bonding; Vibrational spectra; Conformation analysis
FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone
Keywords: تجزیه و تحلیل سازگاری; FT-IR; FT-Raman; DFT; Conformation analysis; Vibrational spectra; 2,5-Di-tert-butyl-hydroquinone (DTBHQ)
NMR and conformational studies of linear and cyclic oligo-(1→6)-β-d-glucosamines
Keywords: تجزیه و تحلیل سازگاری; Cyclic oligosaccharides; Glucosamine; Conformation analysis; MM3; SASA; Transglycosidic coupling constants
A class of oral N-[(1S,3S)-1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carbonyl]- N′-(amino-acid-acyl)hydrazine: Discovery, synthesis, in vitro anti-platelet aggregation/in vivo anti-thrombotic evaluation and 3D QSAR analysis
Keywords: تجزیه و تحلیل سازگاری; Tetrahydro-β-carboline; Anti-platelet aggregation; Anti-thrombotic activity; Conformation analysis; 3D QSAR
The spiropiperidine-3,3â²-oxindole scaffold: a type II β-turn peptide isostere
Keywords: تجزیه و تحلیل سازگاری; Peptidomimetics; Spiro compounds; Metathesis; Conformation analysis; Oxindole;
Synthesis of two new thioesters bearing ferrocene: Vibrational characterization and ab initio calculations. X-ray crystal structure of S-(2-methoxyphenyl)ferrocenecarbothioate
Keywords: تجزیه و تحلیل سازگاری; Metallocenes; Ferrocenecarbothioates; X-ray single crystal analysis; Vibrational analysis; Conformation analysis; Density functional calculations
Synthesis, crystal X-ray diffraction structure, vibrational properties and quantum chemical calculations on 1-(4-(4-Fluorobenzamido)phenyl)-3-(4-fluorobenzoyl)thiourea
Keywords: تجزیه و تحلیل سازگاری; Thiourea derivative; Crystal structure; Conformation analysis; Hydrogen bonds; DFT calculations; Vibrational studies
Crystalline ethane-1,2-diol does not have intra-molecular hydrogen bonding: Experimental and theoretical charge density studies
Keywords: تجزیه و تحلیل سازگاری; In situ cryocrystallization; Experimental charge density; Conformation analysis; Inter-molecular interactions; Ab initio calculations
Preparation, characterization and crystal structures of three salts of the quaterpyridine ligand
Keywords: تجزیه و تحلیل سازگاری; Quaterpyridine; Noncovalent interactions; Conformation analysis; X-ray diffraction
N–H⋯SC hydrogen bond in O-alkyl N-methoxycarbonyl thiocarbamates, ROC(S)N(H)C(O)OCH3 (R = CH3–, CH3CH2–)
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Structure elucidation; X-ray diffraction; Vibrational spectroscopy; Hydrogen bonds; Resonance-assisted hydrogen bond
Studies on the molecular flexibility of novel dendronized carboxymethyl cellulose derivatives
Keywords: تجزیه و تحلیل سازگاری; Cellulose; Dendronization; Polysaccharides; Dendronized cellulose; Ultracentrifugation; Conformation analysis
Aza-deficient porphyrin as a ligand
Keywords: تجزیه و تحلیل سازگاری; Porphyrinoids; Annulene; Aromaticity; Conformation analysis; Nickel; Palladium; Cadmium; Zinc; Möbius antiaromaticity;
Influence of fluorinated and hydrogenated nanoparticles on the structure and fibrillogenesis of amyloid beta-peptide
Keywords: تجزیه و تحلیل سازگاری; Amyloid beta-peptide; Circular dichroism; Conformation analysis; Electron microscopy; Fluorinated complexes; Nanoparticles;
A new insight into solid-state conformation of macrolide antibiotics
Keywords: تجزیه و تحلیل سازگاری; Erythromycin derivatives; Conformation analysis; Non-covalent interactions; Interaction energy; In vivo behavior; Macrolide antibiotics
Synthesis of 5,10-seco analogs of testosterone
Keywords: تجزیه و تحلیل سازگاری; Secosteroids; Testosterone; Conformation analysis; X-ray analysis; Structure elucidation
Accurate conformation analysis in solution: NMR and DFT/PCM study of the S-3-(1-naphthoyl)-4-isopropyl-2,2-dimethyloxazolidin-5-one in CDCl3
Keywords: تجزیه و تحلیل سازگاری; Aromatic amide; Conformation analysis; PCM method; Stuttgart-Dresden gaussian basis;
Dipole moment studies of the structure of 2,6-diaryl-4-piperidones
Keywords: تجزیه و تحلیل سازگاری; Dipole moment studies; Molecular interaction; Conformation analysis; Stereo chemistry; 2,6-diaryl-4-piperidones;
Synthesis of spiro É,ζ-D-CNA in xylo configuration featuring noncanonical δ/É/ζ torsion angle combination
Keywords: تجزیه و تحلیل سازگاری; Strained molecules; Nucleotides; DNA structures; Spiro compounds; Conformation analysis;
4H-Thiopyran-1-oxides. Conformational analysis and photochemical isomerization
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Photochemistry; Stereomutation; Sulfoxides; 4H-Thiopyran-1-oxide;
Chiroptical study and conformation analysis of helical polymers surrounded by helical hydrogen-bonding strands
Keywords: تجزیه و تحلیل سازگاری; Helix; Polyacetylene; Hydrogen bonding; Conformation analysis;
Structures and conformational energies of amino acids in the zwitterionic, hydrogen-bonded state
Keywords: تجزیه و تحلیل سازگاری; Ab initio calculations; Amino acids; Conformation analysis; Hydrogen bonds; Inductive effect;
Structure elucidation of dicarboxylate complex of SnIV porphyrin with a ring current effect model
Keywords: تجزیه و تحلیل سازگاری; Conformation analysis; Density functional calculation; Porphyrin ring current; Structure elucidation;
Syntheses, structures and characteristic of three copper(II) coordination polymers with flexible ligand 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene
Keywords: تجزیه و تحلیل سازگاری; Copper complex; Bis(triazole) flexible ligand; Crystal structure; Anion and solvent role; Conformation analysis;