A new type of magnetically-recoverable catalyst was synthesized by the immobilization of H3PW12O40 on the surface of silica-encapsulated -Fe2O3 nanoparticles. A series of novel 1,3,5-triaryl pyrazoline derivatives has been synthesized by the reaction of chalcone and phenylhydrazine in the presence of the -Fe2O3@SiO2-PW12nanoparticles,  in high yields. The structures of compounds obtained were...

the 1h and natural-abundance 13c-nmr spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°c. coalescence is observed in the 1h-nmr spectra of (1) at about -80°c, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). the free energy of activation (dg¹) for this process is 9.2±0.2 kcal/mol. the 13c-nmr spectra of (1) is te...

complexation reactions between methylthymol blue and fe , a l ,ga , 1n a nd ti ions have been studied in buffer aqueous solutions of ph 5.0 at 2s°c by a spectrophotometric technique. the conditional stepwise stability constants of the resulting 1:l and 1:2 (metal-to-ligand) complexes were determined from the absorbance-mole ratio data at three different wavelengths of the visible spectra. the o...

The benzene and benzene dimer cations are studied using the equation-of-motion coupled-cluster model with single and double substitutions for ionized systems. The ten lowest electronic states of the dimer at t-shaped, sandwich, and displaced sandwich configurations are described and cataloged based on the character of the constituent fragment molecular orbitals. The character of the states, bon...

Time-resolved two-dimensional (2D) electronic spectra (ES) tracking the evolution of the excited state manifolds of the retinal chromophore have been simulated along the photoisomerization pathway in bovine rhodopsin, using a state-of-the-art hybrid QM/MM approach based on multiconfigurational methods. Simulations of broadband 2D spectra provide a useful picture of the overall detectable 2D sig...

An unexpected doubling in redox storage emerging from a new pincer ligand upon bis-ligation of iron(ii) is described. When tetrazine arms are present at the two ortho positions of pyridine, the resulting bis-tetrazinyl pyridine (btzp) pincer ligand displays a single one-electron reduction at ca. -0.85 V vs. Ag/AgCl. Complexation to iron, giving the cation Fe(btzp)2(2+), shows no oxidation but f...

We conducted an experiment to determine whether the rhythm with which imagined syllables are produced may be decoded from EEG recordings. High density EEG data were recorded for seven subjects while they produced in imagination one of two syllables in one of three different rhythms. We used a modified second-order blind identification (SOBI) algorithm to remove artefact signals and reduce data ...

The influence of the choice of the exchange-correlation functional (semilocal gradient corrected or hybrid functionals) on the electronic properties of metal-exchanged zeolites has been investigated for Cu- and Co-exchanged chabazite. The admixture of exact exchange in hybrid functionals increases the fundamental gap of purely siliceous chabazite, leading to better agreement with experiment and...

The electronic spectra of cold protonated aromatic amines: anilineH(+) C6H5-NH3(+), benzylamineH(+) C6H5-CH2-NH3(+) and phenylethylamineH(+) C6H5-(CH2)2-NH3(+) have been investigated experimentally in a large spectral domain and are compared to those of their hydroxyl homologues. In the low energy region, the electronic spectra are similar to their neutral analogues, which reveals the ππ* chara...

The conventional approach to the processing of airborne gamma-ray spectrometric data is to first sum the observed spectra over three relatively broad energy windows. These three window count rates are then processed to obtain estimates of the potassium (K), uranium (U), and thorium (Th) elemental abundances. However, multichannel spectra contain additional information on the concentrations of K...