Keywords: شاخص الکتروفیلیتی; Organic contaminants of emerging concern; Sorption; Biodegradation; Kinetics; DFT; Electrophilicity index;
مقالات ISI شاخص الکتروفیلیتی (ترجمه نشده)
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: شاخص الکتروفیلیتی; Density functional theory; Electrophilicity index; Fullerene derivative; Open circuit voltage; Polymer solar cell;
Keywords: شاخص الکتروفیلیتی; Xenon trifuorioborazines; Density functional theory; Natural bonding orbitals; Electrophilicity index;
Keywords: شاخص الکتروفیلیتی; DFT; Proton transfer; Polarizability; Chemical hardness; Chemical potential; Electrophilicity index;
Keywords: شاخص الکتروفیلیتی; α-chloropyruvate; Phosphoenol pyruvate; Electrophilicity index; Regioselectivity; Parr functionα-chloropyruvate; Énol pyruvique; Indice d’électrophilicité; Régioselectivité; Fonction de Parr
Keywords: شاخص الکتروفیلیتی; VX type nerve agents; Chemical weapons convention; Electrophilicity index; Density functional theory; Gas chromatography–mass spectrometry
Synthesis, spectroscopic (UV-vis, FT-IR and NMR), solubility in various solvents, X-ray, NBO, NLO and FMO analysis of (L1) and [(L1)PdCl2] complex: A comprehensive experimental and computational study
Keywords: شاخص الکتروفیلیتی; X-ray crystallography; UV-vis; NMR; FT-IR; NLO; Solvent effect; NBO; Global hardness; Global softness; Electro negativity; Electrophilicity index; Chemical potential;
Expedient and click synthesis, spectroscopic characterizations and DFT calculations of novel 1,5-bis(N-substituted 1,2,3âtriazole) benzodiazepinedione scaffolds
Keywords: شاخص الکتروفیلیتی; Diazepine; 1,5-Benzodiazepine; 1,2,3-Triazoles; Click synthesis; DFT calculation; Electrophilicity index; Cation affinity;
Versatile and green synthesis, spectroscopic characterizations, crystal structure and DFT calculations of 1,2,3âtriazoleâbased sulfonamides
Keywords: شاخص الکتروفیلیتی; 1,2,3-Triazoles; Click chemistry; Sulfonamides; CuAAC reaction; DFT calculation; Electrophilicity index;
DFT investigation on nonlinear optical (NLO) properties of novel borazine derivatives
Keywords: شاخص الکتروفیلیتی; Hyperpolarizability; Electrophilicity index; Transition dipole moment; HOMO; LUMO;
Comprehensive DFT study on molecular structures of Lewisites in support of the Chemical Weapons Convention
Keywords: شاخص الکتروفیلیتی; Lewisites; Stereoisomers; Chemical Weapons Convention; HOMO-LUMO gap; Electrophilicity index; Bent's rule
Reactivity and regioselectivity in the ring opening of 2-substituted non-activated aziridines: A density functional theory based analysis
Keywords: شاخص الکتروفیلیتی; Non-activated aziridine; Conceptual DFT; Electrophilicity index; Fukui function; Local electrophilicity index;
Characterization, photophysical and DFT calculation study on 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline ligand
Keywords: شاخص الکتروفیلیتی; Photophysical studies; Multi-component linear regression; DFT calculation; NLO behavior; PES; Electrophilicity index
DFT interpretation of 1,3-dipolar cycloaddition reaction of C,N-diphenyl nitrone to methyl crotonate in terms of reactivity indices, interaction energy and activation parameters
Keywords: شاخص الکتروفیلیتی; Electrophilicity index; Chemical potential; Interaction energy; Activation energy; Transition states;
On the modulation of N2 activation from molecular orbitals viewpoint: Triamidoamine-Mo complexes as case of study
Keywords: شاخص الکتروفیلیتی; N2 activation; Triamidoamine complexes; Electrophilicity index; Density Functional Theory
Comparative evaluation of the acceptor properties of quinone derivatized polypyridinic ligands
Keywords: شاخص الکتروفیلیتی; ESR; Electrophilicity index; Fukui function;
A DFT study of the Diels-Alder reaction between methyl acrolein derivatives and cyclopentadiene. Understanding the effects of Lewis acids catalysts based on sulfur containing boron heterocycles
Keywords: شاخص الکتروفیلیتی; Diels-Alder reactions; Lewis acid catalysts; Molecular mechanisms; Electrophilicity index; DFT analysis;
Chemical information insights into the series of chloroanisoles - A theoretical approach
Keywords: شاخص الکتروفیلیتی; Chloroanisoles; Density functional theory; Electrophilicity index; Local philicities; Quantitative structure-property relationship;
A theoretical study on the regioselectivity of Diels-Alder reactions using electrophilicity index
Keywords: شاخص الکتروفیلیتی; Diels-Alder reaction; Electrophilicity index; Density functional theory; Maximum hardness principle; Minimum polarizability principle;
Relationship between the electrophilicity of substituting agents and substrate selectivity in Friedel-Crafts reactions
Keywords: شاخص الکتروفیلیتی; Electrophilicity index; Electrophilicity and substrate selectivity; Electrophilic activation/deactivation in Friedel-Crafts reactions;