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Wyniki wyszukiwania dla: MOLECULAR STRUCTURE ANALYSIS
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Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublikacjaThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublikacjaThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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1,3,4-Thiadiazole-based diamides: Synthesis and complexation properties
PublikacjaAromatic diamides, derivative of 2,6-pyridinedicarboxylic acid and isophthalic acid, bearing 1,3,4-thiadiazole residue were prepared with satisfactory yields in conventional procedures and microwave stimulated reactions. X-ray structure of N,N-bis (1,3,4-thiadiazol-2-yl)-2,6-pyridinedicarboxamide (2) DMSO solvate (2DMSO) was described. Selective zinc(II), lanthanum(III), terbium(III) and L-tyrosine recognition was found for N,N-bis(1,3,4-thiadiazol-2-yl)-2,6-pyridinedicarboxamide...
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Copper-based 2D-coordination polymer as catalyst for allylation of aldehydes
PublikacjaA copper-tartrate, [Cu2(Tart)2(H2O)2]·4H2O, was synthesized at room temperature in aqueous media using copper chloride and D-tartaric acid. The compound crystallizes in the monoclinic system P21 space group and was characterized by infrared spectroscopy, thermogravimetry, X-ray powder diffraction and the results are in good agreement with the single crystal...
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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublikacjaA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublikacjaImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublikacjaInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Synthesis, spectroscopy and computational studies of some novelphosphorylated derivatives of quinoline-5,8-diones
PublikacjaThe neutral phosphorus nucleophiles such as R2P(=Y)M allowed the radical addition to 2-methyl-5,8-dioxo-5,8-dihydroquinoline-7-amine and N-(2-methyl-5,8-dioxo-5,8-dihydroquinolin-7-yl)acetamide giving exclusively O-phosphorylated products. All products were quantitatively prepared and characterized by microanalysis, and multinuclear NMR spectroscopy. Seven of them, have been characterized by single crystal X-ray diffraction method....
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublikacjaThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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Structures, physicochemical and cytoprotective properties of new oxidovanadium(IV) complexes -[VO(mIDA)(dmbipy)]·1.5H 2 O and [VO(IDA)(dmbipy)]·2H 2 O
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
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Photophysical and theoretical studies of diphenylacetylene derivatives with restricted rotation
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In the search for experimental and quantumchemical evidence for zwitterionic nature of (2 E )-3-[4-(dimethylamino)phenyl]-2-nitroprop-2-enenitrile – An extreme example of donor–π–acceptor push–pull molecule
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ATR FT-IR H2O spectra of acidic aqueous solutions. Insights about proton hydration
PublikacjaW artykule podjęto próbę ilościowej analizy widm oscylacyjnych H2O w wodnych roztworach kwasów. Widma H2O dostarczają głównie informacji o stanie strukturalnym cząsteczek wody, wynikającym ze sprzężeń oscylatorów w układzie. Są jednak znacznie trudniejsze w interpretacji niż widma HDO. Widma wodnych roztworów kwasów jednoprotonowych (HCl, HClO4, HPF6) zmierzono posługując się spektroskopią FT-IR w technice osłabionego wewnętrznego...
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Conformers and hydrogen bond transformations in N-methylpiperidine betaine 2,4-dinitrophenolate crystals
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
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Sonochemical synthesis of rosuvastatin based novel 3-methyleneisoindolin-1-one derivatives as potential anticancer agents
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The bioactivity studies of drug-loaded mesoporous silica-polydimethylsiloxane xerogels using FTIR and SEM/XEDS
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Pyridylmethylsilanes as dicarboxyacid receptors: Experimental and theoretical study
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Experimental and quantum chemical evidences for C–H⋯N hydrogen bonds involving quaternary pyridinium salts and pyridinium ylides
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Deprotonation of N-phenacyl- and N-acetonyl-4-cyanopyridinium halides with 1,4-diazabicyclo[2,2,2]octane
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Kinetic studies of complexation reaction of polyoxaalkyl phosphates with Fe(III) in ethanol
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Kinetics and mechanism of the dehydrohalogenation of Ar2CHCX3 and Ar2CHCHX2 by strong N-bases
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Proton transfer reaction from some C–H acids to N-bases in polar aprotic solvents
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Studies on the complex formation between lactams and thiolactams of sparteine with copper(II) cation
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NMR study of the complexes of tris(oxaalkyl) borates with SbCl5
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Generation and stability of N-phenacyl-4-R-pyridinium ylides in silicon polypodands
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FTIR and NMR studies of bis(oxaalkyl) sulphates(IV) and their complexes with proton and some metal cations
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Solvent effects for proton transfer reaction from dimethyl(4-nitrophenyl)malonate to cis 1,2-bis(diethylaminomethyl)cyclohexane
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Kinetic and equilibrium studies of the proton and deuteron transfer reaction between bis(2,4-dinitrophenyl)methane and strong nitrogen bases in acetonitrile
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Proton transfer reactions from some diarylcyanomethanes to cis 1,2-bis(diethylaminomethyl)cyclohexane in acetonitrile
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The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and monovalent cations
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Studies of complexation of metal cations by tris(3,6-dioxaheptyl)amine in solution
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Potentiometric and AM1d studies of silicon podands—silver(I) complexes
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Potentiometric and AM1d studies of silicon and phosphorous podands-silver (I) complexes
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Kinetic and equilibrium studies of the reaction of 2,4-dinitrophenyl-2,4,6-trinitrophenylmethane with cryptands in acetonitrile
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15 N NMR and FTIR studies of 2,4-dinitroanilines and their salts
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B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation
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The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and Li+ cations
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FTIR, NMR and kinetic studies of proton transfer reactions from nitro-substituted diarylmethanes to N-bases with guanidine character
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Studies of the complex formation between some proton sponges and Cu(II) cations
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The reaction of substituted N-phenacyl-pyridinium bromides in the pyridine ring with DABCO and DBU in water and DMSO. Kinetics and DFT studies
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Potentiometric and AM1d studies of silicon and boron podands—silver (I) complexes
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Proton transfer reactions from NH acid to various N-bases in acetonitrile
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Spectroscopic, thermal and equilibrium characterization of U(VI) ions sorption on inulin in the presence of phosphates
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Infrared study of the orientational order of the mesogen in discotic phases of hexapentyloxytriphenylene and hexaheptyloxytriphenylene
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Calculation of vibrational spectra for cyanobiphenyl liquid crystals
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IR–Raman, NMR and density functional methods in the examination of tautomerism and features of N-methyl substituted 9-acridinamine derivatives
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Theoretical calculation of pKas of phosphoric (V) acidin the polarisable continuum and cluster-continuum models
PublikacjaW pracy oceniono dokładność modelu polaryzowalnego kontinuum (PCM) i mieszanego modelu klaster-kontinuum do przewidywania wartości trzech kolejnych stałych dysocjacji kwasu fosforowego (V). Obliczenia PCM na poziomie MP2/6-31+G(d,p) odtwarzają wartość pierwszego pKa z rozsądną niepewnością, jednak wartości kolejnych pKa obarczone są bardzo dużym błędem, nawet po podniesieniu poziomu teorii do metody zespolonej G3B3. Dopiero obliczenia...