Keywords: طیف الکترونیک; Time-dependent density functional method (TD DFT); Excited states; Vibrational spectra; Electronic spectra; Blue shifted hydrogen bonds;
مقالات ISI طیف الکترونیک (ترجمه نشده)
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Transition metal complexes of 2,6-bis(imidazol-2-yl)pyridine and its aliphatic derivative
Keywords: طیف الکترونیک; 2,6-Bis(imidazol-2-yl)pyridine; Cobalt(II); Spin transition; Electronic spectra; Crystal structure;
Keywords: طیف الکترونیک; 5-Nitro-2-(2-phenylhydrazinyl)pyridine; 3-(or 4 or 6)-methyl-5-nitro-2-(2-phenylhydrazinyl)pyridine; Molecular structure; Electronic spectra; Solvent effect; Quantum chemical calculations; NBO and Mulliken analysis
Keywords: طیف الکترونیک; DFT; TDDFT; Electronic spectra; Spin–orbit coupling constants; meso-Substituted tetrabenzotriazaporphyrins; PDT
Keywords: طیف الکترونیک; Iron based superconductors; Electronic spectra; Tight binding model Hamiltonian
Keywords: طیف الکترونیک; Electronic spectra; Luminescence; Rhenium complexes; Molybdenum complexes; Photochemistry; Carbon monoxide; Iminopyridine ligands;
Keywords: طیف الکترونیک; QM/MM; Solvent effects; p-coumaric methyl ester; ASEP/MD; Electronic Spectra;
Keywords: طیف الکترونیک; Spirobifluorene; Second hyperpolarizability; Electronic spectra; Dispersion effect; Quantum chemistry calculations;
Keywords: طیف الکترونیک; B3LYP; M06; 8-Hydroxylquinoline; Electronic spectra; Red shift;
Keywords: طیف الکترونیک; Specular reflectance; Solid-state; Porphyrins; Phthalocyanines; Electronic spectra; Ruffling induced red-shift; Solid network encapsulation; One-dimensional conductivity;
Keywords: طیف الکترونیک; Bis(maleonitriledithiolate) nickelate; Crystal structure; Electronic spectra; Magnetic propertyIXBKBOVIRMMRRG-QQJPXGIDSA-F; REWCGZCGVKKSNU-QQJPXGIDSA-F
Observation and rotational analysis of the (0,0) Câ¼2Î â¯ââ¯XÌ2Σ+ transition in LaNH molecule and detection of AÌâ²2Îr state
Keywords: طیف الکترونیک; Triatomic molecule; Lanthanum imide (LaNH); Laser-induced fluorescence spectroscopy; Electronic spectra; Rotational constants;
Reversible five-coordinate â six-coordinate transformation in cobalt(II) complexes
Keywords: طیف الکترونیک; Reversible change in coordination number; Five-coordinate cobalt(II) complexes; X-ray crystal structures; Magnetic susceptibility measurements; Electronic spectra;
Synthesis, structural and spectroscopic studies of 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone N(4)-methyl-N(4)-phenyl thiosemicarbazone and its cadmium(II) complex
Keywords: طیف الکترونیک; Single crystal; Pyrazolone; Cadmium(II) complex; Electronic spectra; Thiosemicarbazones;
Vibrational (FT-IR and FT-Raman), electronic (UV-vis) and quantum chemical investigations on pyrogallol: A study on benzenetriol dimers
Keywords: طیف الکترونیک; Vibrational spectra; Electronic spectra; GC-MS; DFT; Dimer;
Synthesis and structure of rare zwitterionic complexes involving the presence of N(py)MCl3â moieties (Mâ¯=â¯Pt(II), Pd(II))
Keywords: طیف الکترونیک; Pt(II) and Pd(II) zwitterionic complexes; X-ray crystallography; Electronic spectra;
Spectroscopic investigations on La3+, Pr3+, Nd3+ and Gd3+ complexes with a multidentate ligating system: Luminescence properties and biological activities
Keywords: طیف الکترونیک; Lanthanide complexes; Electronic spectra; Emission properties; Antimicrobial properties; Molecular docking;
Electrochemistry of conjugated planar anticancer molecules: Irinotecan and Sunitinib
Keywords: طیف الکترونیک; Anticancer molecule; Electrochemistry; Irinotecan; Sunitinib; Electronic spectra;
Conformational properties of DNA minor groove binder Hoechst 33258 in gas phase and in aqueous solution
Keywords: طیف الکترونیک; Hoechst 33258; DFT; Tautomers; Electronic spectra; NMR; Vibrational spectra;
The design and synthesis of thiophene-based ruthenium(II) complexes as promising sensitizers for dye-sensitized solar cells
Keywords: طیف الکترونیک; Cyclometallation; Ruthenium(II) sensitizer; Thiophene; Electronic spectra; DFT; Dye-sensitized solar cells;
Structural and chelation behaviors of new Ru(II), Pt(IV) and Ir(III) gatifloxacin drug complexes: Spectroscopic characterizations
Keywords: طیف الکترونیک; Gatifloxacin; Electronic spectra; Chelation; Ruthenium; Iridium; Platinum;
Synthesis, structural, morphological, and thermal decomposition kinetics of Iron (II) coordination polymer of sebacoyl bis (isonicotinoylhydrazone)
Keywords: طیف الکترونیک; Coordination polymer; Isonicotinic acid hydrazide; Electronic spectra; Morphology; Thermal analysis; Kinetic triplet;
Explaining the excited state behavior of t-DMASIP-b sensor: A theoretical study
Keywords: طیف الکترونیک; Hydrogen bond; Potential energy curves; IR spectra; Electronic spectra;
Vibrational and electronic properties of 4â²-halomethyl-2-biphenylcarbonitrile compounds
Keywords: طیف الکترونیک; Vibrational spectra; Electronic spectra; DFT; TDDFT; MOLVIB;
A detailed exploration of intermolecular interactions in 4-(4-dimethylaminobenzylideneamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide and related Schiff bases: Crystal structure, spectral studies, DFT methods, Pixel energies and Hirshfeld surface analy
Keywords: طیف الکترونیک; Sulfa drugs; Schiff bases; Intermolecular interactions; Hirshfeld surfaces; Crystal structure; IR and Raman spectroscopy; Electronic spectra;
Potential benefits of triethylamine as n-electron donor in the estimation of forskolin by electronic absorption and emission spectroscopy
Keywords: طیف الکترونیک; Forskolin; Electronic spectra; Monodentate ligand
The investigation of excited state proton transfer mechanism in water-bridged 7-azaindole
Keywords: طیف الکترونیک; Excited-state intermolecular proton transfer; Electronic spectra; Frontier molecular orbitals; Potential energy curves
Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents
Keywords: طیف الکترونیک; Hydrogen bonding; ESIPT; Frontier molecular orbitals; Electronic spectra; Potential energy curves
Detailed theoretical investigation of excited-state intramolecular proton transfer mechanism of a new chromophore II
Keywords: طیف الکترونیک; Excited state intramolecular proton transfer; Electronic spectra; Frontier molecular orbitals; Potential energy curves
Synthesis, spectroscopic and anti tumor studies on copper(II) complex of orthohydroxypropiophenoneisonicotinoylhydrazone
Keywords: طیف الکترونیک; EPR spectra; Electronic spectra; Powder X-ray diffraction (XRD); Biological activities; Isonicotinoylhydrazone;
PDT-correlated photophysical properties of thienopyrrole BODIPY derivatives. Theoretical insights
Keywords: طیف الکترونیک; DFT; TDDFT; Thienopyrrole BODIPY derivatives; Electronic spectra; Spin-orbit coupling matrix elements
Spectrometric measurements and DFT studies on new complex of copper (II) with 2-((E)-9-ethyl-3-(2-(6-(4-methylpyridin-2-yl)pyridin-3-yl)vinyl)-9H-carbazole
Keywords: طیف الکترونیک; Vibrational spectra; Electronic spectra; NBO; DFT; [Cu2(emppc)2Cl2]Cl2
A combined experimental and theoretical investigation on the Cu(II) sensing behavior of a piperazinyl moiety based ligand, and catecholase and biological activities of its Cu(II) complex in combination with pyridine 2,5-dicarboxylate
Keywords: طیف الکترونیک; Copper(II); Electronic spectra; DFT; Fluorescence sensor; Catecholase activity
Experimental and theoretical study of crystal and molecular structure of 1,2-di(9H-fluoren-9-ylidene)hydrazine
Keywords: طیف الکترونیک; 1,2-Di(9H-fluoren-9-ylidene)hydrazine; X-ray single crystal; Electronic spectra; DFT; B3LYP;
The nature of bathochromic shift in the solvated chloranilic acid: A quantum chemical approach
Keywords: طیف الکترونیک; Chloranilic acid; Solvatochromism; Charge-transfer complex; Electronic spectra; Time-dependent DFT;
Electronic absorption spectra of linear C6Br and C6Br+ in neon matrices
Keywords: طیف الکترونیک; Matrix isolation; Electronic spectra; CASPT2 and SAC-CI; C6Br and C6Br+; Mass-selection;
The Câ¼Â 2B3u â Xâ¼Â 2B2g electronic absorption spectrum of butatriene cation in a neon matrix
Keywords: طیف الکترونیک; Butatriene cation; Matrix isolation; Electronic spectra; CASPT2 calculations; Mass-selection;
Solvation effect on the excited-state intramolecular proton transfer mechanism of 1-morpholinylmethyl-2-naphthol
Keywords: طیف الکترونیک; ESIPT; Electronic spectra; Frontier molecular orbitals; Potential energy curves;
A study of molecular structure, UV, IR, and 1H NMR spectra of a new dichroic dye on the basis of quinoline derivative
Keywords: طیف الکترونیک; DFT calculation; Optimized geometry; Electronic spectra; IR and NMR spectra
Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane
Keywords: طیف الکترونیک; Excited-state intramolecular proton-transfer; Hydrogen bond; Electronic spectra; Frontier molecular orbitals; Potential energy curves;
Synthesis, crystal structures, and characterization of 4,5-diaza-9-[4,5-bis(methylthio)-1,3-dithiol-2-ylidene]-fluorene (L) metal complexes [(TPyA)MII(L)](SbF6)2 (MII = Mn, Fe, Co; TPyA = tris(2-pyridylmethyl)amine)
Keywords: طیف الکترونیک; Diazafluorene; Dithioles; Metal complexes; Crystal structure; Electronic spectra; Magnetic properties
Poly-membered macrometallacyclic complexes of silver and gold with functionalized N-Heterocyclic carbene and functionalized 2-borabicyclo[1.1.0]but-1(3)-ene ligands: A DFT study
Keywords: طیف الکترونیک; Macrometallacyclic complex; Planar tetracoordinate carbon; Electronic spectra; Acromaticity;
A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore
Keywords: طیف الکترونیک; Hydrogen bonding; ESIPT; Frontier molecular orbitals; Electronic spectra; Potential energy curves
N-substituted monodentate alcohols as ligands modifying structure, properties and thermal stability of Mo(IV) complexes
Keywords: طیف الکترونیک; Molybdenum; Aminoalcohols; X-ray crystal structure; Thermogravimetry; Electronic spectra
Experimental and theoretical studies on the structure and spectroscopic properties of N-scorpionate complexes obtained from metallic cobalt in a one pot synthesis
Keywords: طیف الکترونیک; Cobalt(II) complexes; In situ synthesis; N,N-bis(3,5-dimethylpyrazol-1-ymethyl)amine; N,N,N-tris(3,5-dimethylpyrazol-1-ylmethyl)amine; Electronic spectra
3D supramolecular networks of Mn(II)-5-sulfosalicylate assembled with 4,4â²-dipyridyl N,Nâ²-dioxide and 4,4â²-dipyridyl: Structure, photoluminescence and DFT calculations
Keywords: طیف الکترونیک; Manganese(II); 5-Sulfosalicylate; Supramolecule; Electronic spectra; Fluorescence property;
Experimental and DFT studies on the vibrational and electronic spectra of 9-p-tolyl-9H-carbazole-3-carbaldehyde
Keywords: طیف الکترونیک; Density functional theory (DFT); Vibrational spectra; Electronic spectra; NBO; 9-p-Tolyl-9H-carbazole-3-carbaldehyde (HCCD)
Synthesis, structural characterization and theoretical approach of the tri(2-(2,6-dichlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline) cobalt(II)
Keywords: طیف الکترونیک; Density functional theory (DFT); Vibrational spectra; Electronic spectra; NLO; NBO; [Co(dcpip)3]Cl2
Synthesis, molecular structure, spectroscopic properties and stability of (Z)-N-methyl-C-2,4,6-trimethylphenylnitrone
Keywords: طیف الکترونیک; Nitrone; B3LYP; X-ray single crystal; Electronic spectra; NBO;
Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine
Keywords: طیف الکترونیک; 3-(2,6-Dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine (DNOI); Vibrational spectra; Electronic spectra; NBO; Density functional theory (DFT)