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Search results for: chemical structure
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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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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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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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Theoretical calculation of pKas of phosphoric (V) acidin the polarisable continuum and cluster-continuum models
PublicationW 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...
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ATR FT-IR H2O spectra of acidic aqueous solutions. Insights about proton hydration
PublicationW 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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Molecular structures of two E-azobenzocrown ethers
PublicationRentgenowska analiza strukturalna monokryształów posłużyła do scharakteryzowania struktury izomerów E dwóch azobenzokoron: 13- i 16-członowej. Oba związki krystalizują w układzie jednoskośnym. W komórce elementarnej, w każdym przypadku znajdują się dwie niezależne cząsteczki, różniące się konformacją, szczególnie łańcucha eterowego. Porównując konformacje ''wolnych'' makrocykli z konformacjami ich kompleksów z jonami metali wskazano,...
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Synthesis and in silico characterization of artificially phosphorylated glycosaminoglycans
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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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Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface
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Kinetics and mechanism of the dehydrohalogenation of Ar2CHCX3 and Ar2CHCHX2 by strong N-bases
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Pyridylmethylsilanes as dicarboxyacid receptors: Experimental and theoretical study
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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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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublicationHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublicationThe 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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Synthesis, characterization and photophysical properties of novel 5,7-disubstituted-1,4-diazepine-2,3-dicarbonitriles
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Crystallographic and spectroscopic studies of 5-arylidene-2-amino-imidazol-4-ones
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Crystallographic studies of (Z) and (E) isomers of 2-amino-5-(2-chlorobenzylidene)-1-methyl-1H-imidazol-4(5H)-one
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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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Mono- and polynuclear Co(II) silanethiolates with aliphatic diamines
PublicationFour Co(II) complexes, [Co{SSi(OtBu)3}2(dmpda)] 1, [Co{SSi(OtBu)3}2(bda)2]n2 [Co{SSi(OtBu)3}2(pda)2]n3 and [Co{SSi(OtBu)3}2(hda)2]n4 [dmpda = 3-(dimethylamino)-1-propylamine; bda = 1.4-butanediamine; pda = 1.5-pentanediamine; had = 1.6-hexanediamine] have been synthesized and characterized using X-ray diffraction. Complex 1 is mononuclear and contains Co(II) coordinated by dmpda molecule in chelating mode, whereas compounds 3 and...
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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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Lattice dynamics of Mg2SiO4
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Synthesis, crystal structure and cytotoxic activity of ruthenium(II) piano-stool complex with N,N-chelating ligand
PublicationA mononuclear compound of the general formula [(η6-p-cymene)RuIICl(2,2′-PyBIm)]PF6 has been synthesized from a bidentate N,N-donor ligand, viz. 2,-(2′-pyridyl)benzimidazole (2,2′-PyBIm) and the corresponding chloro-complex [(η6-p-cymene)Ru(μ-Cl)Cl]2 (precursor). The isolated coordination compound was characterized by IR, UV–vis and 1H, 13C NMR spectroscopies. The single crystal X-ray analysis of the complex reveals that the asymmetric...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublicationInteractions 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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Comparative molecular modelling of biologically active sterols
PublicationMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
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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
PublicationImidazoacridinone 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...