Keywords: اثر استخلاف; Substituent effects; DFT calculations; Cyclopropanones; Oxyallyls;
مقالات ISI اثر استخلاف (ترجمه نشده)
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Keywords: اثر استخلاف; Polybenzoxazines; Polymerization temperature; Substituent effects; Phenolic resins; Mechanism of polymerization;
Keywords: اثر استخلاف; E/Z isomers; Solvent effects; Substituent effects; Bader's analysis; TD-DFT, 3D QSAR;
Keywords: اثر استخلاف; Substituent effects; Impedimetric determination; Dendronized layers; KPFM; Frumkin adsorption;
Keywords: اثر استخلاف; Negative ion or anionic Wolff rearrangement; Deprotonated diazocarbonyl compounds; Deprotonated ketocarbene; Concerted; Stepwise; DFT; Substituent effects;
Keywords: اثر استخلاف; Substituent effects; Naphthalene diimide; Acceptor; Organic solar cells; Theoretical study;
2-Benzylindane radical cations in the gas phase (Part II): Substituent effects on regio- and stereoselective progressive hydrogen scrambling occurring prior to unimolecular fragmentation
Keywords: اثر استخلاف; Hydrogen exchange; Hydrogen scrambling; McLafferty reaction; Substituent effects; Lifetime of ions; Stereoselectivity;
Keywords: اثر استخلاف; Bisazomethine dye; Substituent effects; Crystal structure; Solid-state fluorescence; Near-infrared fluorescence;
Keywords: اثر استخلاف; Dithiolene; Electrochemistry; Redox chemistry; Substituent effects; Molybdenum;
Keywords: اثر استخلاف; Biphenyl keto oxiranes; Synthesis; IR and NMR spectra; Substituent effects; Antimicrobial and insect antifeedant activities;
Keywords: اثر استخلاف; 1,8-Naphthalimides; Imidazo-naphthalimide; N-heterocyclic carbene precursors; Charge transfer states; Fluorescence; Substituent effects
Keywords: اثر استخلاف; Wolff rearrangement; Concerted; Stepwise; Ketocarbene; Ketene; Oxirene; DFT; Substituent effects;
Keywords: اثر استخلاف; Gas separations; Ladder-structured polysilsesquioxanes; Membranes; Substituent effects;
Keywords: اثر استخلاف; Salicylidene Schiff base; Anion sensing; Substituent effects; Sensitivity; Selectivity
Keywords: اثر استخلاف; Mesoionic; Mesomeric betaine; N-Heterocyclic carbene; Substituent effects; Homodesmotic; JZAJJHYCUPXUJD-UHFFFAOYSA-N; YTNFNQAJCOHEFX-UHFFFAOYSA-N; IROIXBXTPULKSM-UHFFFAOYSA-N; HQKXYFOVJRMIOX-UHFFFAOYSA-N; ZIRXYOXXJCSBFA-VOTSOKGWSA-N; NVZQIXIGVKFIOX-UHFFFA
Keywords: اثر استخلاف; α-Pyron derivatives; Quantum chemical calculations; Optimized structure; Atomic net charges; Substituent effects; Infrared and Raman spectra
Keywords: اثر استخلاف; Fulleropyrrolidine derivatives; Steric hindrance; Substituent effects; Acceptors; Organic solar cells
Keywords: اثر استخلاف; Lettuice; Lactuca sativa; Asteraceae; cis-Cinnamic acid; Allelochemicals; Plant growth inhibitors; SAR; Substituent effects;
Keywords: اثر استخلاف; TNNI3K; B-Raf; Quinazoline; Substituent effects; Kinase selectivity
Design of acceptors with high mobility via substitutions on dimeric perylene diimide for organic solar cells: A theoretical study
Keywords: اثر استخلاف; Substituent effects; Dimeric perylene diimide; High mobility; Acceptor; Organic solar cells; Theoretical study;
Substituent effect on fluorescence signaling of the naphthalene carbohydrazone based chemosensor: Its implication in the detection of Zn(II) ions and secondary sensing PPi
Keywords: اثر استخلاف; Fluorescent chemosensors; Pyrophosphate; Substituent effects; Detection limit; Cell imaging;
Highly oxygenated and structurally diverse diterpenoids from Euphorbia helioscopia
Keywords: اثر استخلاف; Euphorbia helioscopia; Euphorbiaceae; Diterpenoids; Substituent effects; Ent-abietane; Ent-kaurane; Lathyrane; HGJWOWWAFHVTNE-CSNFDLPYSA-N; ILDVXEHEQWMIEW-BVBCDDFNSA-N; BNMSWUUVXMEJBC-UKQWSBRDSA-N; ROJFMQPHCWHSGS-SYNYCIDASA-N; XVZBMLMIGFZERS-AVNYZQHHSA-N;
Rearrangements in radical cations of diazoketones: A DFT mechanistic study
Keywords: اثر استخلاف; Wolff rearrangement; Radical cations of diazocarbonyls; Oxirene radical cation; Ketene radical cation; DFT; Substituent effects;
Distinct supramolecular assemblies of nickel(II) complexes constructed from N-(4-pyridylmethyl)-l-amino acid derivatives: Synergistic effects of substituent groups and counter anions
Keywords: اثر استخلاف; Amino acid derivatives; Nickel(II) complex; Reduced Schiff-base; Crystal structure; Substituent effects;
The sensing property of charge-transfer chemosensors tuned by acceptors for colorimetric and fluorometric detection of CNâ/HCN in solutions and in gas phase
Keywords: اثر استخلاف; Fluorescent chemosensors; Cyanide; Michael addition; Intramolecular charge transfer; Substituent effects;
Cross-interaction effects of substituents on N-benzylideneanilines conformation: A DFT investigation
Keywords: اثر استخلاف; Substituent effects; Schiff bases; Density functional theory; Dihedral angle;
Asymmetric identity SN2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers
Keywords: اثر استخلاف; Density functional calculations; Nucleophilic substitution; Silicon; Substituent effects; Reaction mechanisms;
REMPI and MATI spectroscopy of cis and trans 4-chloro-3-fluoroanisole
Keywords: اثر استخلاف; 4-Chloro-3-fluoroanisole; REMPI; MATI; Substituent effects;
Tunable aryl alkyl ionic liquids (TAAILs) based on 1-aryl-3,5-dimethyl-1H-pyrazoles
Keywords: اثر استخلاف; Ionic liquids; Pyrazolium cations [PhRC1pz]+; Â TAAILs; Substituent effects;
2-Benzylindane radical cations in the gas phase (Part I): Substituent effects on a stereoselective McLafferty reaction and related hydrogen transfer processes
Keywords: اثر استخلاف; McLafferty reaction; Substituent effects; Distonic ions; Hydrogen transfer; Proton affinity; ipso-Protonation;
Substituent effects in dinuclear paddlewheel compounds: electrochemical and spectroscopic investigations
Keywords: اثر استخلاف; Substituent effects; LFER; Dinuclear compounds; Formamidinate;
Theoretical investigation of the Ï+-Ï+ stacking interactions in substituted pyridinium ion
Keywords: اثر استخلاف; Pyridinium; Non-covalent interaction; Aromatic cations; Ab initio calculations; Substituent effects;
Theoretical study on the reaction of Cp*(pentamethylcyclopentadienyl)(Cl)Zr(diene) with isonitriles
Keywords: اثر استخلاف; DFT calculations; Cp*Zr complex; Isonitrile insertion; CC bond formation; Substituent effects;
A computational study of SF5-substituted carbocations
Keywords: اثر استخلاف; The SF5 group; Substituent effects; Carbocations; Charge delocalization modes; GIAO-DFT;
Exploring the role of substituents on cooperativity between Nâ¯HF and CHâ¯F hydrogen bonds in ternary systems involving aromatic azine: Substituted complexes of s-triazine:HF:s-triazine as a working model
Keywords: اثر استخلاف; Cooperativity; Substituent effects; s-triazine; Hammett constants; Ab initio;
2-Dimensional networks assembled using 4′-functionalized 4,2′:6′,4″-terpyridines and Co(NCS)2
Keywords: اثر استخلاف; Cobalt; 4,2′:6′,4″-Terpyridine; Coordination polymer; Coordination network; Substituent effects
Regioselectivity observed in manganese(III) acetate mediated addition of acetylacetone to various alkenes: mechanistic and theoretical studies
Keywords: اثر استخلاف; Cycloaddition; Substituent effects; Oxidation; Regioselectivity; Mn(OAc)3;
Acid anhydrides and the unexpected N,N-diethylamides derived from the reaction of carboxylic acids with Ph3P/I2/Et3N
Keywords: اثر استخلاف; Substituent effects; Triphenylphosphine; Iodine; Anhydrides; Amides;
Anion selectivity of Zn-salophen receptors: Influence of ligand substituents
Keywords: اثر استخلاف; Zn-salophen; Anions; Host-guest systems; Substituent effects;
Substituent effects in Ï-stacking of histidine on functionalized-SWNT and graphene
Keywords: اثر استخلاف; Functionalized-SWNTs; Ï-Ï stacking interactions; Substituent effects; NICS; DFT-D;
Increased photooxidation stability of pentacene derivatives linked with aromatic groups for OTFTs
Keywords: اثر استخلاف; Pentacene derivatives; Photooxidation; Solution-processing; Substituent effects;
Investigation of VO–salophen complexes electronic structure
Keywords: اثر استخلاف; Vanadium complexes; Electronic density; Substituent effects
Effects of B2pin2 and PCy3 on copper-catalyzed trifluoromethylation of substituted alkenes and alkynes with the Togni reagent
Keywords: اثر استخلاف; Catalysis; Trifluoromethylation; Substituent effects; Hammett plot; Quinones;
Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study
Keywords: اثر استخلاف; Tautomerism; Solvent effects; Substituent effects; DFT; Derivative spectroscopy
Substituent-directed reduction of cyclic aminals leading to two different heterocycles selectively: syntheses of functionalized nicotines and pyrido[2,3-b]azepines
Keywords: اثر استخلاف; Substituent effects; Nitrogen heterocycles; Cyclic aminals; Fused-ring systems; Reductive ring-opening;
Effects of substitution on the reactivity of alkyl aryl tetrafluoro-λ6-sulfanes
Keywords: اثر استخلاف; Hypervalent sulfur fluorides; Aliphatic; Bonding; Substituent effects;
13C NMR: nJCH and 1JCC scalar spin–spin coupling constants (SSCCs) for some 3-monosubstituted 2-methylpropenes
Keywords: اثر استخلاف; nJCH and 1JCC coupling constants; 3-Monosubstituted 2-methylpropenes; Substituent effects
Solvent and structural effects on the UV absorption spectra of N-(substituted phenyl)-2-cyanoacetamides
Keywords: اثر استخلاف; N-(substituted phenyl)-2-cyanoacetamides; UV absorption spectra; Solvent effects; Substituent effects; Ab initio MO calculation;
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes
Keywords: اثر استخلاف; Sulfonphthaleine dyes; Halochromism; TD-DFT; UV–Vis spectroscopy; Substituent effects; pKa
Spectral correlation, antimicrobial and insect antifeedant activities of some 1-naphthyl keto-oxiranes
Keywords: اثر استخلاف; 1-Naphthyl keto-oxiranes; Synthesis; IR and NMR spectra; Substituent effects; Antimicrobial and insect antifeedant activities