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Theoretical studies on the binding affinities of β-cyclodextrin to small molecules and monosaccharides

100%
Chen S., Teng Q., Wu S.
Open Chemistry
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2006
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vol. 4
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issue 2
223-233
EN
Equilibrium geometries and electronic structures of complexes between β-cyclodextrin (β-CD) and some small molecules as well as monosaccharides were investigated by Austin Model 1 (AM1) to obtain binding energy of the complexes. It was indicated that β-CD could bind the structurally similar solvent molecules and monosaccharides because of the negative binding energy of the complexes, and especially could show the chiral binding ability to monosaccharides with more hydroxyl groups, due to its chiral characteristics. The complexes were stabilized by the hydrogen bonding between β-CD and guests. Based on the AM1 optimized geometries, the IR spectra were calculated by AM1 method. Vibration frequencies of O-H bonds in the guests were red-shifted owing to the weakening of the O-H bonds with the formation of the complexes.
2
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Spectral properties of coumarin derivatives in various environments

100%
Holubekova A., Mach P., Urban J.
Open Chemistry
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2013
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vol. 11
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issue 4
492-501
EN
The structural and spectral properties of coumarin derivatives in complex environments were investigated within the time-dependent density functional theory (TD DFT). Absorption spectra calculations were obtained at TD PBE0/6-31+G(d,p) level of theory for coumarin47 in the gas-phase and in various polar and non-polar organic solvents. The geometries of coumarins 6, 30, 47 and 522 in the gas phase and in inclusion complexes with the β-cyclodextrin (βCD) were determined by PM3 and DFT (HCTH/6-31G) calculations. Encapsulation of coumarin in βCD and associated changes in electronic structure produced either a red or blue shift in the absorption spectra of coumarins. A proposed cavity model for βCD-coumarin complex in water solution allowed identification of various contributions to the overall shift in the absorption spectra of coumarin upon complex formation in a solvent environment [...]
3
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Nanosized centers for mercury(II) ions adsorption on a surface of modified silica

88%
Belyakova L., Shvets O., Lyashenko D.
Open Chemistry
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2008
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vol. 6
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issue 4
581-591
EN
The present work investigates the adsorptive interactions of Hg(II) ions in aqueous medium with hydroxylated silica, aminopropylsilica and silica chemically modified by β-cyclodextrin. Batch adsorption studies were carried out with various agitation times and mercury(II) concentrations. The maximum adsorption was observed within 15–30 min of agitation. The kinetics of the interactions, tested with the model of Lagergren for pseudo-first and pseudo-second order equations, showed better agreement with first order kinetics (k1 = 3.4 ± 0.2 to 5.9 ± 0.3 min−1). The adsorption data gave good fits with Langmuir isotherms. The results have shown that β-cyclodextrin-containing adsorbent has the largest adsorption specificity to Hg(II): K L = 4125 ± 205 mmol−1. “β-cyclodextrin-NO3-” inclusion complexes with ratio 1: 1 and super molecules with composition C42H70O35 ⊎ 3 Hg(NO3)2 are formed on the surface of β-cyclodextrin-containing silica. [...]
4
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The protection of Nifedipin from photodegradation due to complex formation with β-cyclodextrin

88%
Nikolić V., Ilić D., Nikolić L., Stanković M., Cakić M., Stanojević L., Kapor A., Popsavin M.
Open Chemistry
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2010
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vol. 8
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issue 4
744-749
EN
The inclusion complex β-cyclodextrin:nifedipin was prepared in solid state by coprecipitation with 1:1 mol ratio. The structure of the obtained complex and nifedipin was characterized by use of X-ray diffraction (XR), infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR), and differential scanning calorimetry (DSC) methods. The photodegradation of nifedipin and the β-cyclodextrin:nifedipin inclusion complex in solid state was monitored under natural daylight by infrared spectroscopy, whereby the free nifedipin degraded four to five times faster than the complexed nifedipin. The photodegradation products of both free and complexed nifedipin, formed during irradiation at 350 nm (with corresponding energy flux of 18 W m−2) were monitored by liquid chromatography during various time intervals. The speed of formation of nitroso- and nitro-phenyl derivatives by nifedipin irradiation was significantly higher than those of complexed nifedipin irradiation, which indicates its increased photostability in the inclusion complex. The effect on this property is significant because it contributes both to the improvement of the therapeutic effect of nifedipin and to the safer application thereof. [...]
5
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Thermo-, magneto- and photo- dependent electrical properties of hierarchical InSe> supramolecular compound

75%
Popławski T., Bordun I., Pidluzhna A., Popławski T., Bordun I., Pidluzhna A.
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