Search results for "Infrared"
showing 10 items of 2110 documents
The effect of pH on polymorph formation of the pharmaceutically active compound tianeptine.
2012
The anti-depressant pharmaceutical tianeptine has been investigated to determine the dynamics of polymorph formation under various pH conditions. By varying the pH two crystalline polymorphs were isolated. The molecular and crystal structures have been determined to identify the two polymorphs. One polymorph is an amino carboxylic acid and the other polymorph is a zwitterion. In the solid state the tianeptine moieties are bonded through hydrogen bonds. The zwitterion was found to be less stable and transformed to the acid form. During this investigation an amorphous form was identified.
Association of model peptides and dehydropeptides: N-acetyl-L-butyrine and (Z)-dehydrobutyrine N',N'-dimethylamides.
2006
These comparative studies on the aggregation behaviour of Ac-(Z)-DeltaAbu-NMe(2) and Ac-L-Abu-NMe(2) in carbon tetrachloride were performed by the analysis of their FTIR spectra and by theoretical calculations. The percentage of the monomeric form (alpha) decreased as concentration increased and this occurred to a higher degree for the (Z)-DeltaAbu derivative than for its saturated analogue. The dimerization constant K(D), calculated on the basis of the intensity of the monomer and associate bands in the nu(s)(N-H) vibration region, is by three orders of magnitude larger for Ac-(Z)-DeltaAbu-NMe(2) than for Ac-L-Abu-NMe(2). The obtained dimer geometries of the dehydro- compound were calculat…
Association of model peptides and dehydropeptides: N-acetyl-l-alanine- and dehydroalanine N′,N′-dimethylamides
2005
Abstract The comparative studies on the association of Ac-ΔAla-NMe 2 and Ac- l -Ala-NMe 2 in carbon tetrachloride were performed by the analysis of their average molecular weight, dipole moments and FTIR spectra. To aid spectroscopic interpretation and gain some deeper insight into the nature of associates, the geometries of the minimum energy of the dimers of Ac-ΔAla-NMe 2 and Ac- l -Ala-NMe 2 were calculated by the B3LYP/6-31+G** method. The average molecular weight in the studied concentration range, for the ΔAla and l -Ala peptide, as determined by the osmometric method, did not exceed 1.5 and 1.2 of the monomeric mass, respectively. Accordingly, the percentage of the monomeric form (α)…
Characterisation of the glycosidic linkage by infrared and Raman spectroscopy in the C-H stretching region: α,α-trehalose and α,α-trehalose-2,3,4,6,6…
1991
Abstract I.r. and Raman spectra of solid α,α-trehalose and α,α-trehalose- 2,3,4,6,6-d 10 in the C-H and C-D stretching regions are recorded. The experimental data are reproduced satisfactorily by normal co-ordinate and i.r. absorption intensity calculations which take into account the specific interactions of each C-H hydrogen with nearby oxygen lone-pairs. The relevance of the region 2800–3000 cm −1 in α,α-trehalose- 2,3,4,6,6-d 10 for the study of the conformational properties of the inter-glycosidic linkage is discussed.
Eine einfache Darstellung von 8-Azidoadenosin-5′-triphosphat; ein Agens zur Photoaffinitätsmarkierung von ATP-bindenden Proteinen
1978
Eine vereinfachte Synthese von 8-Azido-ATP (3) wird beschrieben. Die neue Methode ist kurzer und fuhrt zu wesentlich besseren Ausbeuten als die bekannte Methode. Neben 3 entstehen dabei 8-Azido-ADP und 8-Azido-AMP. Es wurden mit einem Reaktionsansatz alle drei 8-Azidonucleotide gleichzeitig erhalten. 8-Azido-ATP (3) wurde durch Elementaranalyse, Dunnschichtchromatographie, Infrarotspektroskopie und UV-Absorptionsspektroskopie charakterisiert. Die Photolyse bei verschiedenen pH-Werten wurde untersucht. Durch F1ATPase wird 3 umgesetzt. A Facile Synthesis of 8-Azidoadenosine 5′-Triphosphate; a Photoaffinity Label for ATP-Binding Proteins A simple procedure for the synthesis of 8-azido-ATP (3) …
Crystal structures, infrared-spectra, and thermal behavior of calcium hydrogenselenite monohydrate, Ca(HSeO3)2 · H2O, and dicalcium diselenite bis(hy…
1986
Abstract Calcium hydrogenselenite monohydrate and dicalcium diselenite bis(hydrogenselenite) were synthesized and their crystal structures determined. Crystal data for Ca(HSeO3)2 · H2O: a = 6.911(2), b = 7.369(2), c = 6.739(2) A, α = 90.51(3)°, β = 90.93(3)°, γ = 107.46(2)°, V = 327.3(2) A3, space group P 1 (No. 2), dcalcd = 3.19 M gm−3, Z = 2, and R = 0.036 for 1503 reflections. Data for Ca2(HSeO3)2(Se2O5): a = 14.719(4), b = 7.059(2), c = 11.793(2) A, β = 117.96(2)°, V = 1082.3(4) A3, space group C2 c (No. 15), dcalcd = 3.52 Mg m−3, Z = 4, and R = 0.047 for 1251 reflections. Both structures form a three-dimensional network. The coordination polyhedron around calcium is a monocapped trigon…
The thermal decomposition, IR spectrum and crystal structure of ammonium manganese(II) tris(hydrogenselenite), NH4Mn(HSeO3)3
1985
Abstract The compound NH 4 Mn(HSeO 3 ) 3 has been prepared and its IR spectrum and thermal behaviour have been investigated. It crystallizes in the monoc
Mixed Iodide-Bromide Methylammonium Lead Perovskite-based Diodes for Light Emission and Photovoltaics.
2015
Vacuum deposition techniques are used to prepare mixed iodide–bromide methylammonium lead perovskite diodes via an intermediate double layer of the pure iodide and bromide perovskites. The diodes lead to bright electroluminescence, whose emission spectra maxima shift from the infrared toward the visible with increasing bromide content. When illuminated with AM1.5 simulated sunlight the devices function as efficient solar cells with power conversion efficiencies as high as 12.9%.
A Study by Spectroelectrochemical FTIR and Density Functional Theory Calculations of the Reversible Complexing Ability of an Electroactive Tetrathiaf…
2006
We report on the study of the electrochemically targeted complexation/expulsion of a metal cation (Ba2+) by a crown ether tetra(thiomethyl)tetrathiafulvalene derivative (crown-TTM-TTF). Real time, in situ FTIR spectroelectrochemistry was used to obtain spectroscopic evidence of this electrochemically triggered phenomenon. Density functional theory calculations allowed the spectral information collected to be assigned. Both experimental and theoretical results clearly show that neutral crown-TTM-TTF complexes well Ba2+. Complexation is evidenced by a significant downshift of the frequency corresponding to the asymmetric stretching of the C-O-C ether groups. Concerning the cation crown-TTM-TT…
Decoupling of Dynamic Processes in Surfactant-Based Liquid Mixtures: The Case of Lithium-Containing Bis(2- ethylhexyl)phosphoric Acid/Bis(2-ethylhexy…
2014
Pure surfactant liquids and their binary mixtures, because of the amphiphilic nature of the molecules involved, can exhibit nanosegregation and peculiar transport properties. The idea that inspired this work is that the possibility of including in such media salts currently used for technological applications should lead to a synergy between the properties of the salt and those of the medium. Therefore, the dynamic features of bis(2-ethylhexyl)amine (BEEA) and bis(2-ethylhexyl)phosphoric acid (HDEHP) liquid mixtures were investigated as a function of composition and temperature by (1)H nuclear magnetic resonance (NMR) spectroscopy and rheometry. Inclusion of litium trifluoromethanesulfonate…