دانلود مقالات ISI درباره Td-Dft + ترجمه فارسی

Synthesis, molecular structure, hydrogen-bonding, NBO and chemical reactivity analysis of a novel 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane: A combined experimental and theoretical (DFT and QTAIM) approach

Keywords: Spectroscopic analysis; TD-DFT; Vibrational analysis; Hydrogen-bonding; QTAIM analysis; Reactivity descriptors;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Time-dependent density functional theory study of UV/vis spectra of natural styrylpyrones

Keywords: Styrylpyrones; UV/vis; TD-DFT; PCM; Excited states;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin

Keywords: Time-dependent density functional theory; TD-DFT; Xanthophyll; Vibrational broadening; Bond length alternation; DFT configuration interaction; DFT-CI; DFT/MRCI; Violaxanthin; Zeaxanthin; Solvent effect;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

Stabilization of diketo tautomer of curcumin by premicellar cationic surfactants: A spectroscopic, tensiometric and TD-DFT study

Keywords: β-Diketo curcumin; Submicellar cationic surfactant; Fluorescence; Tensiometry; TD-DFT; Secondary salt-effect;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

ESIPT inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol: experimental and DFT based approach to photophysical properties

Keywords: Benzoxazole; Naphthoxazole; ESIPT; Fluorescence; Solvatochromism; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

X-ray absorption near-edge spectroscopy in bioinorganic chemistry: Application to M-O2 systems

Keywords: XAS; X-ray absorption spectroscopy; EXAFS; extended X-ray absorption fine structure; DFT; density functional theory; NMR; nuclear magnetic resonance; XANES; X-ray absorption near-edge spectroscopy; Zeff; effective nuclear charge; LMCT; ligand to metal cha

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2013 سفارش ترجمه

Charge transfer complexes of 2-arylaminomethyl-1H-benzimidazole with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Experimental and DFT studies

Keywords: Benzimidazole; DDQ; TD-DFT; PCM; NBO; Charge transfer;

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2013 سفارش ترجمه

Spectroscopic studies, potential energy surface and molecular orbital calculations of pramipexole

Keywords: FT-IR; FT-Raman; Vibrational analysis; NCA; PES-grid; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 39 صفحه سال انتشار : 2013 سفارش ترجمه

Synthesis, spectroscopic and structural evaluation of ethyl 2-cyano-3-{5-[(4-nitro-benzoyl)-hydrazonomethyl]-1H-pyrrol-2-yl}-acrylate using experimental and theoretical approaches

Keywords: TD-DFT; NBO analysis; Hyperconjugation; Hydrogen bonding; QTAIM analysis; First hyperpolarizability;

دانلود رایگان متن کامل مقاله ISI 51 صفحه سال انتشار : 2013 سفارش ترجمه

Time-dependent density functional theory (TD-DFT) study on the excited-state intramolecular proton transfer (ESIPT) in 2-hydroxybenzoyl compounds: Significance of the intramolecular hydrogen bonding

Keywords: Hydrogen bonding dynamics; TD-DFT; Excited-state intramolecular proton transfer; Spectral shift; Fluorescence

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2013 سفارش ترجمه

A BODIPY fluorescent probe with selective response for hypochlorous acid and its application in cell imaging

Keywords: Hypochlorous acid; BODIPY; TD-DFT; Fluorescent probe; Cell image

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2013 سفارش ترجمه

Fluorescence of tryptophan in aqueous solution

Keywords: Hydrogen bonding; Tryptophan; TD-DFT; Excited state; Zwitterionic form; Spectral shift

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2013 سفارش ترجمه

Substituents effect on the electronic structure and molecular properties of bis[organohydrazido(2−)] molybdenum(VI) complexes

Keywords: Molybdenum; Hydrazido(2−); o-Phenanthroline; 2,2′-Bipyridine; DFT; TD-DFT

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2013 سفارش ترجمه

Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures

Keywords: Thienopyrazine; Optical spectra; Push–pull dyes; Oligothiophene; TD-DFT; Ab initio investigations

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2013 سفارش ترجمه

Theoretical insight of polypyrrole ammonia gas sensor

Keywords: Density functional theory; Conducting polymers; Polypyrrole; Gas sensor; TD-DFT; B3LYP/6-31G (d) ;); Ionization potential; Electron affinity; Band gap; UV–vis; HOMO–LUMO; Mulliken; NBO

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2013 سفارش ترجمه

A highly fluorescent dinuclear silver(I) complex of pyrazine derivatives: Combined experimental and DFT/TD-DFT investigations

Keywords: Silver(I) complex; Pyrazine-2,3-dicarboxylate; DFT; TD-DFT; Fluorescence; Agostic interaction

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2013 سفارش ترجمه

What happens when (1H-benzimidazol-2-ylmethyl)-N-phenyl amine is added to copper(II) acetate? Spectroscopic, magnetic, and DFT studies

Keywords: Copper(II) acetate; Benzimidazole; Paddle-wheel; EPR; TD-DFT; Magnetic

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2013 سفارش ترجمه

Computational study of the excited state properties of modified RNA nucleobases

Keywords: Fluorescence; TD-DFT; Nucleobase analogues

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Density functional theory and Ab initio studies of vibrational spectroscopic (FT-IR, FT-Raman and UV) first order hyperpolarizabilities, NBO, HOMO–LUMO and TD-DFT analysis of the 1,2-Dihydropyrazolo (4,3-E) Pyrimidin-4-one

Keywords: Vibrational analysis; Ab initio; MEP; UV; Bond order; TD-DFT

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Experimental and theoretical study of the spectral behavior of Trypan Blue in various solvents

Keywords: IEVYYWQXSOQXNX-UHFFFAOYSA-N; IEVYYWQXSOQXNX-UHFFFAOYSA-N; FMYREKVYOBMIRT-UHFFFAOYSA-N; FMYREKVYOBMIRT-UHFFFAOYSA-NAbsorption spectra; Solvent effect; Trypan Blue; TD-DFT; Tautomerism

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Ruthenium(II) hydridecarbonyl complex with N,N′-bis(2-pyridyl)thiourea as co-ligand

Keywords: N,N′-Bis(2-pyridyl)thiourea; Ruthenium(II) hydride carbonyl complexes; X-ray structure; Luminescence; DFT; TD-DFT

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Effects of the peripheral substituents (–NH2, –OH, –CH3, –H, –C6H5, –Cl, –CO2H and –NO2) on molecular properties of a Ni-Porphyrazine dimers family

Keywords: DFT; TD-DFT; Nickel; Porphyrazine

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Synthesis, characterization, X-ray structure and spectroscopic study of platinum(II) complexes with tridentate diazene ligands having O,N,S donor set

Keywords: Platinum; Diazene; O,N,S donors; TD-DFT

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Highly selective and sensitive colourimetric detection of Hg2+ ions by unsymmetrical squaraine dyes

Keywords: Mercury; Squaraine dyes; Organomercurials; Fluorescence; Near infrared; TD-DFT

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

pH influence on the complexation site of Al(III) with protocatechuic acid. A spectroscopic and theoretical approach

Keywords: Al(III) complexation; Protocatechuate; UV-vis spectroscopy; DFT; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Stabilization of diketo tautomer of curcumin by premicellar anionic surfactants: UV–Visible, fluorescence, tensiometric and TD-DFT evidences

Keywords: Curcumin; β-Diketo tautomer; Submicellar anionic surfactant; UV spectra; Fluorescence; Tensiometry; TD-DFT

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Water square (uudd) in novel CuII framework structures built from isomeric (aminomethyl)pyridines and oxalate: Synthesis, structure, spectral and DFT studies

Keywords: Water square; Cu(II)-amp-oxalate; Supramolecular chemistry; Density functional theory; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

Spectroscopic properties of N1,N5-bis[pyridine-2-methylene]-thiocarbohydrazone and its corresponding zinc (II) and nickel (II) metal complexes: A DFT and TD-DFT study

Keywords: TD-DFT; Spectroscopy; Zn (II) complex; Ni (II) complex; N1,N5-bis[pyridine-2-methylene]-thiocarbohydrazone

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

Studies on molecular structure, spectral analysis, chemical reactivity and first hyperpolarizability of a newly synthesized 1,9-bis[(4-isonicotinoyl)-hydrazonomethyl]-5-phenyl-dipyrromethane using experimental and theoretical approaches

Keywords: Thermochemistry; TD-DFT; NBO analysis; Reactivity descriptor; NLO

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization

Keywords: Re(I) complex; Zwitterionic; MLLCT; TD-DFT; Acid–base equilibriums

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

Novel Ni(II) and Zn(II) complexes coordinated by 2-arylaminomethyl-1H-benzimidazole: Molecular structures, spectral, DFT studies and evaluation of biological activity

Keywords: Benzimidazole; Hydrogen bond; TD-DFT; NBO; Antimicrobial

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

Tyramine electropolymerization revisited by DFT and experimental study

Keywords: Tyramine; Polytyramine; Electropolymerization mechanism; DFT; TD-DFT; FT-IR

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(II) and tin(II) metal complexes

Keywords: Mg(II) phthalocyanine; Sn(II) phthalocyanine; TD-DFT; Hyperpolarizability; NBO

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

Conformations and spectroscopic properties of laccaic acid A in the gas phase and in implicit water

Keywords: Lac dye; Laccaic acid A; IR spectra; UV–Vis spectra; TD-DFT; B3LYP

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

Structural, vibrational, electronic and NMR spectral analysis of benzyl phenyl carbonate

Keywords: BPC; TD-DFT; Vibrational spectra; UV–Vis; HOMO–LUMO; NMR

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

Structural, vibrational, electronic and NMR spectral analysis of 3-chloro-6-methoxypyridazine by DFT calculations

Keywords: Vibrational spectra; NMR; NBO; MEP; TD-DFT; 3-Chloro-6-methoxypyridazine;

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

The spectroscopic (FTIR, FT-Raman and UV–Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate

Keywords: MNMB; FTIR; FT-Raman; NBO; HOMO–LUMO; TD-DFT

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

Structural and DFT/TD-DFT investigation of tris(bidentate) complexes of rhenium(III) synthesized from the cis-[ReO2]+ core and benzenethiol derivatives

Keywords: Reduction; cis-[ReO2]+ core; tris(Bidentate); Benzosemiquinonate; DFT; TD-DFT

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

ESIPT-inspired benzothiazole fluorescein: Photophysics of microenvironment pH and viscosity

Keywords: ESIPT; Benzothiazole; Fluorescein; pH sensitive; Microenvironment; TD-DFT

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

Investigation of spectroscopic, structural and non-linear optical properties of ethyl 3,5-dimethyl-4-[(benzenesulfonyl)-hydrazonoethyl]-1H-pyrrol-2-carboxylate

Keywords: NMR; FT-IR; TD-DFT; QTAIM; First hyperpolarizability;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

Synthesis, molecular structure, multiple interactions and chemical reactivity analysis of a novel ethyl 2-cyano-3-[5-(hydrazinooxalyl–hydrazonomethyl)-1H-pyrrol-2-yl]-acrylate and its dimer: A combined experimental and theoretical (DFT and QTAIM) approach

Keywords: TD-DFT; NBO analysis; Multiple interactions; QTAIM analysis; Reactivity descriptor

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

Experimental and theoretical studies of a new donor–acceptor Re(I) complexes using nitropolypyridil ligand. Analysis of the NLO potential response

Keywords: Orbital hardness; Transition metals; UV–Vis spectroscopy; Non linear optics; TD-DFT

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

A combined experimental and quantum chemical studies on molecular structure, spectral properties, intra and intermolecular interactions and first hyperpolarizability of 4-(benzyloxy)benzaldehyde thiosemicarbazone and its dimer

Keywords: TD-DFT; NBO analysis; Multiple interactions; AIM calculation; Global electronic descriptor;

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

Hydrogen-bond effect, spectroscopic and molecular structure investigation of sulfamethazine Schiff-base: Experimental and quantum chemical calculations

Keywords: Sulfamethazine; TD-DFT; Hydrogen bond; NBO; MEP; SAR

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene - A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations

Keywords: BDCB; TD-DFT; TED; NLO; NBO; First hyperpolarizability;

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach

Keywords: Vibrational spectra; NLO; NBO; TD-DFT; Sulfonic acid; TED

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

Keywords: Vibrational spectra; NBO; TD-DFT; MEP; Microbial activity; 7-Hydroxycoumarin

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea

Keywords: TD-DFT; Spectroscopy; Pd (II) complexes

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2013 سفارش ترجمه

Proficient synthesis of biologically active pregnane derivatives and its glycoside – Experimental and theoretical approach

Keywords: Pregnanes; 1H NMR; TD-DFT; Reactivity descriptors; Lipid lowering; Anti-oxidant activity

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2013 سفارش ترجمه

Effect of the metal⋯metal interactions on the absorption properties of Pt(II) and Pd(II) complexes of glyoxilic acid oxime in solution and solid state: Theoretical and experimental study

Keywords: Pt(II)/Pd(II) complexes; Stacking interaction; TD-DFT; UV–vis spectra

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2013 سفارش ترجمه