Keywords: مطالعات نظری; Multicomponent reactions; Green corrosion inhibitors; Acid solution; Theoretical studies; Langmuir adsorption isotherm;
مقالات ISI مطالعات نظری (ترجمه نشده)
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Keywords: مطالعات نظری; Acetylcholinesterase; Neurotoxic organophosphorus; Lethality; Theoretical studies;
Keywords: مطالعات نظری; Chalcones; SHG efficiency; Degenerate four wave mixing; Structure-activity relationship; Molecular modeling; Theoretical studies;
Keywords: مطالعات نظری; Furocoumarin; Synthesis; Vasodilatory activity; Fluorescence properties; Theoretical studies;
Keywords: مطالعات نظری; Diphenyl(2-pyridyl)phosphine oxide; Uranyl nitrate; Diketonate; Structures; Theoretical studies;
Keywords: مطالعات نظری; Tandem cyclization; Warfarin derivative; 1D and 2D NMR; Single crystal X-ray diffraction; Theoretical studies
Keywords: مطالعات نظری; Dithioglycolamide; Complex chemistry; Uranyl nitrate; Theoretical studies; X-ray structure;
Keywords: مطالعات نظری; Solid sorption cooling; Continuous cooling; Single column; Experimental studies; Theoretical studies;
Keywords: مطالعات نظری; On–off–on switchable; Optical chemosensor; Theoretical studies; Biological activities.
Synthesis, characterization and application of Fe3O4@SiO2 nanoparticles supported palladium(II) complex as a magnetically catalyst for the reduction of 2,4-dinitrophenylhydrazine, 4-nitrophenol and chromium(VI): A combined theoretical (DFT) and experiment
Keywords: مطالعات نظری; Palladium complex; Theoretical studies; [Fe3O4@SiO2-Tet-Pd(II)]; Magnetic nanocatalyst; Reduction; Cr(VI); Nitro compounds;
New organoselenium compounds with intramolecular Seâ¯O/ Seâ¯H interactions: NMR and theoretical studies
Keywords: مطالعات نظری; Organoselenium; Seâ¯O/ Seâ¯H interactions; Theoretical studies;
Gabapentin-base synthesis and theoretical studies of biologically active compounds: N-cyclohexyl-3-oxo-2-(3-oxo-2-azaspiro[4.5] decan-2-yl)-3-arylpropanamides and N-(tert-butyl)-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-2-arylacetamide derivatives
Keywords: مطالعات نظری; Gabapentin; N-Cyclohexyl-3-(aryl)-3-oxo-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)propanamide; Intermolecular Ugi four-center; Theoretical studies; Hydrogen bond;
Azobenzene disperse dye-based colorimetric probe for naked eye detection of Cu2+ in aqueous media: Spectral properties, theoretical insights, and applications
Keywords: مطالعات نظری; m-Methyl red; Colorimetric probe; Disperse dye; Cu2+; Theoretical studies;
Unsymmetrical tripodal amines containing one pyridine-armed with N3O2-donor set:â Coordination chemistry with zinc(II) and theoretical studies
Keywords: مطالعات نظری; Mononuclear Zn complexes; Schiff base ligands; Unsymmetrical tripodal amines; X-ray structure determination; Theoretical studies;
Investigation of non-covalent and hydrogen bonding interactions on the formation of crystalline networks and supramolecular synthons of a series of α-aminophosphonates: Crystallography and DFT studies
Keywords: مطالعات نظری; α-aminophosphonates; X-ray diffraction; Supramolecular synthon; Non-covalent interactions; Unconventional interactions; Theoretical studies;
Antimicrobial silver (I) complexes derived from aryl-benzothiazoles as turn-on sensors: Syntheses, properties and density functional studies
Keywords: مطالعات نظری; Benzothiazoles; Silver complexes; Fluorescence turn-ON; Theoretical studies; Antibacterial;
A close insight into the nature of intra- and intermolecular interactions in new Cu(II) Schiff base complexes derived from halogenated salicylaldehydes and allylamine: Theoretical and crystallographic studies
Keywords: مطالعات نظری; Cu(II) Schiff base complexes; Allylamine; Metal-halogen secondary bonds; Halogen-halogen interactions; Theoretical studies;
Theoretical studies on the switching behavior of dithienylethene-containing platinum(II) complexes
Keywords: مطالعات نظری; Platinum complex; DTE; Switching behavior; Electronic and photophysical properties; Theoretical studies;
(H3O)Ca2Zn3.5(PO4)4 and Ba2Cd3(PO4)2(HPO4)2: Syntheses, crystal structures and characterizations of two mixed metal phosphates
Keywords: مطالعات نظری; Hydrothermal reactions; Crystal structures; New phosphates; Luminescent; Theoretical studies;
Interaction between bioactive compound 11a-N-tosyl-5-deoxi-pterocarpan (LQB-223) and Calf thymus DNA: Spectroscopic approach, electrophoresis and theoretical studies
Keywords: مطالعات نظری; 11a-N-tosyl-5-carbapterocarpan; 11a-N-arylsulfonyl-tetrahydro-5H-benzo[a]carbazole; CT DNA interaction; Spectroscopic techniques; Theoretical studies; Electrophoresis;
Synthesis, characterization, X-ray structural determination and theoretical study of the complexes [RuCp(8MTT-κS)LLâ²] (8MTT = 8-methylthio-theophyllinate; L,Lâ²Â = PTA, mPTA; L = mPTA, Lâ²Â = PPh3; PTA = 1,3,5-triaza-7-phosphaadamantane, mPTA
Keywords: مطالعات نظری; Ruthenium; Water soluble complexes; PTA derivatives; Thio-purines; Theoretical studies; DFT;
Tris dithiocarbamate of Co(III) complexes: Synthesis, characterization, thermal decomposition studies and experimental and theoretical studies on their crystal structures
Keywords: مطالعات نظری; Dithiocarbamate; Cobalt; Thermal analysis; Crystal structure; Theoretical studies;
Synthesis mesomorphic and theoretical studies of some new unsymmetrical dimeric ethers of 6-amino-1,3-dimethyluracil and biphenyl cores
Keywords: مطالعات نظری; Liquid crystals; Dimers; Mesophases; Heterocycles; Uracil; Theoretical studies
New macrocyclic schiff base complexes incorporating a homopiperazine unit: Synthesis of some Co(II), Ni(II),Cu(II) and Zn(II) complexes and crystal structure and theoretical studies
Keywords: مطالعات نظری; Homopiperazine; Macrocyclic schiff base; Metal complexes; X-ray crystal structure; Theoretical studies
Synthesis and characterization of new Mn(II) and Cd(II) Schiff base complexes containing homopiperazine moiety: Spectral, X-ray crystal structural and theoretical studies
Keywords: مطالعات نظری; Homopiperazine moiety; Macrocyclic Schiff base complexes; Template synthesis; X-ray structures; Theoretical studies
Dinuclear Cu(II) complexes of compartmental Schiff base ligands formed from unsymmetrical tripodal amines of varying arm lengths: Crystal structure of [Cu2L1](ClO4)2 and theoretical studies
Keywords: مطالعات نظری; Binuclear Cu complexes; Compartmental Schiff base ligands; Unsymmetrical tripodal amines; X-ray crystal structure; Theoretical studies
Twist effects on the electronic and photophysical characters of biphenyl and 4,4â²-bis(phenylsulfonyl) biphenyl
Keywords: مطالعات نظری; Twist effect; Electronic and photophysical properties; Biphenyl; 4,4â²-Bis(phenylsulfonyl) biphenyl; Theoretical studies;
Semiempirical studies, spectral analysis, in vitro antibacterial and DNA degradation studies of heterocyclic thiosemicarbazone ligand and its metal complexes
Keywords: مطالعات نظری; Thiosemicarbazone complexes; 1H and 13C NMR; Thermal analysis; Theoretical studies; DOS calculations; DNA degradation;
Influence of the metal salt on the self-assembly of isophthaloylbis-β-alanine and Cu(II) ion
Keywords: مطالعات نظری; Coordination polymers; Copper; Pseudopeptidic ligands; Self-assembly; Theoretical studies;
Synthesis, spectral, thermal, optical and theoretical studies of (2E,6E)-2-benzylidene-6-(4-methoxybenzylidene)cyclohexanone
Keywords: مطالعات نظری; Chalcone; Nuclear magnetic resonance spectroscopy; FT-IR; First-order molecular hyperpolarizability; Theoretical studies
A novel azo-azomethine based fluorescent dye and its Co(II) and Cu(II) metal chelates
Keywords: مطالعات نظری; Azo-azomethine; Theoretical studies; Solvent effect; Photoluminescence; X-ray powder diffraction; Thermal analyses;
Molecular complexes of l-phenylalanine with substituted 1,4-benzoquinones in aqueous medium: Spectral and theoretical investigations
Keywords: مطالعات نظری; Charge transfer; l-Phenylalanine; Substituent effect; Fluorescence; Theoretical studies;
Spectroscopic studies on the formation of molecular complexes of sulfamethoxazole with novel 2,3,5-trichloro-6-alkoxy-1,4-benzoquinones
Keywords: مطالعات نظری; Charge transfer; Sulfamethoxazole; Substituent effect; Fluorescence; Theoretical studies; Taft correlation
Inculcating total selectivity for fluoride in pyrene based chromogenic receptors: An experimental and theoretical study
Keywords: مطالعات نظری; Colorimetric sensor; Fluoride; Pyrene; Schiff base; Theoretical studies
Substituent effect on the electron acceptor property of 1,4-benzoquinone towards the formation of molecular complex with sulfamethoxazole
Keywords: مطالعات نظری; Charge transfer; Sulfamethoxazole; Substituent effect; Fluorescence; Theoretical studies
A tailor designed fluorescent 'turn-on' sensor of formaldehyde based on the BODIPY motif
Keywords: مطالعات نظری; BODIPY; Formaldehyde; Fluorescence enhancement; Detection limit; Theoretical studies;
Density functional theory studies of structural properties, energies and natural band orbital for two new aluminate compounds
Keywords: مطالعات نظری; Aluminate; Theoretical studies; NBO; HOMO; LOMO
Structural, theoretical and multinuclear NMR study of mercury(II) and silver(I) complexes with two new ambidentate phosphorus ylides
Keywords: مطالعات نظری; Phosphorus ylide; Mercury(II) complexes; Silver(I) complexes; X-ray crystal structure; Theoretical studies;
Experimental and theoretical studies of 3-benzyloxy-2-nitropyridine
Keywords: مطالعات نظری; 3-Benzyloxy-2-nitropyridine; Crystal structure; Theoretical studies; Rotational barrier; Vibrational spectra
Synthesis, spectroscopic properties and theoretical studies of bis-Schiff bases derived from polyamine and pyrazolones
Keywords: مطالعات نظری; Pyrazolone; Schiff base; Polyamine; Synthesis; Spectroscopic properties; Theoretical studies
New bis(azolylcarbonyl)pyridine chromium(III) complexes as initiators for ethylene polymerization
Keywords: مطالعات نظری; Chromium; Tridentate ligands; Theoretical studies; Ethylene polymerization
Structural, theoretical and multinuclear NMR study of mercury(II) complexes with a new ambidentate phosphorus ylide
Keywords: مطالعات نظری; Phosphorus ylide; Mercury(II) halides complexes; X-ray crystal structure; Theoretical studies
Trinuclear and tetranuclear adduct formation between sodium perchlorate and copper(II) complexes of salicylaldimine type ligands: Structural characterization and theoretical investigation
Keywords: مطالعات نظری; Copper(II); Sodium perchlorate; Salicylaldimine; X-ray structure; Theoretical studies;
Synthesis and applications of novel imidazole and benzimidazole based sulfonic acid group functionalized Brönsted acidic ionic liquid catalysts
Keywords: مطالعات نظری; Brönsted acidic ionic liquids; Sulfonic acid functionalized ionic liquids; Multi-component coupling reactions; Hammett acidity; Theoretical studies
Theoretical investigation of the isomerization and dissociation reactions of all the HOONO2 isomers
Keywords: مطالعات نظری; Peroxynitric acid; Theoretical studies; Isomerization; Dissociation;
Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n = 2–7)
Keywords: مطالعات نظری; Linear hydrocarbon cations; HC2n+1H+ (n = 2–7); Theoretical studies; Electronic spectra; Linear size dependence
Molecular structures, spectral and computational studies on nicotinohydrazides
Keywords: مطالعات نظری; Nicotinohydrazides; Spectral; Theoretical studies;
Theoretical studies on proton affinities of H2N-(CH2)n-NH2 (n = 2â10) diamines at gas phase. Good correlation with protonation constants in solution
Keywords: مطالعات نظری; Theoretical studies; Proton affinity; Protonation constants; Diamines; Hydrogen bonding;
Chromium(III) complexes with terdentate 2,6-bis(azolylmethyl)pyridine ligands: Synthesis, structures and ethylene polymerization behavior
Keywords: مطالعات نظری; Chromium; Terdentate ligands; Theoretical studies; Ethylene polymerization
A theoretical model of the interaction between plastic distortion and configurational stress on the phase transformation front
Keywords: مطالعات نظری; 46.05.+b; 64.70.Kb; 83.50. âv; 74A60; 74N10; 74Q15; Interface boundaries; Plastic deformation; Homogenization; Theoretical studies;