Chromatography in silico, quantitative analysis of retention of aromatic acid derivatives

A quantitative analysis of the retention of aromatic acid derivatives in reversed-phase liquid chromatography (RPLC) is conducted using a molecular mechanics calculation in the CAChe program. The molecular interaction energy value is calculated by subtracting the energy value of the complex from the sum of energy values of a model phase and an analyte. Several model phases are constructed, and the feasibility of applying the method to a variety of compounds is examined based on improving the contact surface area and the capability of computer software and hardware. Interaction energy values are calculated for both molecular and ionic forms. The predicted retention factors of partially ionized acids obtained using a combination of dissociation constants correlated well with the values measured by RPLC with pH-controlled eluents.     

A comparative vibrational and NMR study of cis-cinnamic acid polymorphs and trans-cinnamic acid

The IR and Raman spectra of the two polymorphic forms (58 degree- and 68 degree-forms) of cis-cinnamic acid were measured, and the spectral differences discussed on the basis of the crystal structures of the two forms. The IR bands related to the COOH group differ in the frequencies and band shape, reflecting differences in the hydrogen bonding between the two modifications. These spectra were compared with those of trans-cinnamic acid. The IR, Raman, and NMR spectra of the isotopic compounds, including the deuterated and 13C analogs of the cis and trans acids, were also recorded in the solid state and in solution to confirm the spectral assignments.     

Complex diversity in Ligularia kanaitzensis

Two samples of Ligularia kanaitzensis collected in the Shizhongshan Mountain region of Yunnan Province, as well as one sample collected in Sichuan Province, were analyzed with regard to root constituents and neutral DNA sequences. The two Shizhongshan samples were found to be different from each other and from other samples analyzed previously, indicating that the intra-specific diversity in the species was highly complex.     

Synthesis of cyclodextrin‐based radial polycatenane cyclized by amide bond and subsequent fabrication of water‐soluble derivatives

Journal of Inclusion Phenomena and Macrocyclic Chemistry - In recent years, functional materials using cyclodextrin (CD)-based polyrotaxanes have attracted considerable attention, and...     

Theory of dielectric relaxations due to the interfacial polarization for two-component suspensions of spheres

A theoretical formula of dielectric relaxation in a form of complex relative permittivity is derived for dilute suspensions of spherical particles of two kinds on the basis of the Maxwell-Wagner theory of interfacial polarization. Another theoretical formula is derived further for concentrated suspensions of spheres of two kinds on condition that the formula derived above holds for the infinitesimally increasing process in concentration of the dispersed spheres. Furthermore a theoretical formula is derived for concentrated suspensions of shelled spheres of two kinds as the extension of the formula for concentrated suspensions. By use of the theoretical formulas proposed, values of the permittivities and the conductivities of the two-component suspensions were calculated for some examples with different sets of phase parameters. Results of the numerical calculation demonstrates dielectric relaxation profiles full of variety and characteristic of the suspensions containing two kinds of spheres covered with or without shells.     

Dielectric monitoring of biological cell sedimentation

A dielectric theory was developed to analyze dielectric relaxation of a system in which biological cells are settling perpendicular and parallel to electrode planes. The theory predicts that the dielectric relaxation intensity () increases markedly with increasing time when the settling direction is perpendicular to electrode planes, whereas is less sensitive to the sedimentation in a direction parallel to electrode planes. These theoretical expectations agreed well with the experimental results obtained with sheep erythrocytes. Analysis based on this theory provided the sedimentation rate of sheep erythrocytes, the results being in agreement with those obtained by the conventional method.     

The application of radiochronometry during the 4th collaborative materials exercise of the nuclear forensics international technical working group (ITWG)

Journal of Radioanalytical and Nuclear Chemistry - In a recent international exercise, 10 international nuclear forensics laboratories successfully performed radiochronometry on three low enriched...     

Formation of CdS x Se1−x microcrystals in sol-gel derived glasses

Sol-gel method was applied to prepare CdS _x Se_1–x microcrystals doped glasses. Gels were synthesized through the hydrolysis of Si(OC₂H₅)₄, CdSeO₄, and NH₄SCN, and then heated in H₂-N₂ gas atmosphere to precipitate CdS _x Se_1–x microcrystals in the glasses. The composition of crystals was preliminarily determined during the synthesis of the gels. The optical band gap energies were blue shifted compared with those of the bulk crystals due to the quantum-sized confinement effect.