Pyrazinium Di(hydrogen sulfate) as a Novel,Highly Efficient and Homogeneous Catalyst for the Condensation of Enolizable Ketones with Aldehydes,Acetonitrile and Acetyl Chloride

A highly efficient protocol for the synthesis of β‐acetamido ketone or ester derivatives in the presence of pyrazinium di(hydrogen sulfate) {Py(OSO₃H)₂} as a novel, green and homogeneous solid acid catalyst at room temperature is described. One‐pot multi‐component condensation of enolizable ketones or alkyl acetoacetates with aldehydes, acetonitrile and acetyl chloride affords the title compounds in high to excellent yields and in relatively short reaction times. In this work, the efficiency of our recently reported solid acid catalyst, saccharin sulfonic acid (Sa‐SO₃H), in the synthesis of β‐acetamido ketones/esters is also studied. Moreover, in this research, some new β‐acetamido ketones and esters (i.e. one complex structure) are prepared.     

Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination

In this work, the abilities of simple and heteroatom-doped graphenes for the adsorption of several ions (sodium, calcium, magnesium, chloride, carbonate, sulfate, and nitrate) were studied using theoretical methods. The results of this work could be helpful for future studies in the water desalination projects because the considered ions are the major existing ions in water. The structures of all graphenes and their complexes with these ions were optimized in the gas phase and water (using PCM model). Moreover, the interaction energies in the gas phase and water, atomic charges, second-order perturbation energies (from NBO calculations), and QTAIM results were obtained to provide more evidences related to these interactions. The obtained energies showed more favorable interactions in water versus than those in the gas phase. Among all graphenes, aluminum-doped graphene showed the highest and nitrogen-doped graphene showed the least adsorption energies. QTAIM calculations indicated the noticeable electron densities in bond critical points for all interactions, and the Laplacians of electron densities confirmed nonbonding nature for the most of interactions. Population analyses revealed that the HOMO-LUMO gap in doped graphene was increased in comparing with simple graphene that make them as potential candidates for detection of these ions.     

Mathematical modelling and dynamic simulation of multi-effect falling-film evaporator for milk powder production

Multiple-effect evaporators are widely used in dairies and food industries because they are appropriately suited for concentrating food solutions. Some mathematical models for multi-effect evaporators are reported in previous studies. But most of them are steady-state models, and there are no extensive studies on the dynamic behaviour of these evaporators. In this paper, two types of dynamic model, lumped and distributed, are developed for an industrial four-effect falling-film evaporator which is used to concentrate whole milk. These models are validated with data from an industrial unit. The results show that the distributed model has slightly better predictions than the lumped model, but the lumped model has comparable performance because its structure is simple and the needed simulation time is short in comparison with the distributed model.     

Synthesis, structure, and unexpected magnetic properties of La3Re2O10

The compound La(3)Re(2)O(10) has been synthesized by solid-state reaction and characterized by powder neutron diffraction, SQUID magnetometry, and heat capacity measurements. Its structure consists of isolated [Re(2)O(10)](9-) dimer units of two edge-shared ReO(6) octahedra, separated by La(3+) within the lattice. The Re-Re distance within the dimer units is 2.488 A, which is indicative of metal-metal bonding with a bond order of 1.5. The average oxidation state of the Re atom is +5.5, leaving one unpaired electron per dimer unit (S = 1/2). Although the closest interdimer distance is 5.561 A, the magnetic susceptibility data and heat capacity measurements indicate this compound exhibits both short- and long-range magnetic order at surprisingly high temperatures. The zero field cooled (ZFC) magnetic susceptibility data show two broad features at 55 and 105 K, indicating short-range order, and a sharper cusp at 18 K, which signifies long-range antiferromagnetic order. The heat capacity of La(3)Re(2)O(10) shows a lambda-type anomaly at 18 K, which is characteristic of long-range magnetic order. DFT calculations determined that the unpaired electron resides in a pi-bonding orbital and that the unpaired electron density is widely delocalized over the atoms within the dimer, with high values at the bridging oxygens. Extended Hückel spin dimer calculations suggest possible interaction pathways between these dimer units within the crystal lattice. Results from the calculations and fits to the susceptibility data indicate that the short-range magnetic ordering may consist of 1-D antiferromagnetic linear chains of coupled S = 1/2 dimers. The magnetic structure of the antiferromagnetic ground state could not be determined by unpolarized neutron powder diffraction.     

Synthesis, crystal structure and magnetic properties of a new pillared perovskite La5Mo2.75V1.25O16

A new pillared perovskite compound La₅Mo_2.76(4)V_1.25(4)O₁₆, has been synthesized by solid-state reaction and its crystal structure has been characterized using powder X-ray and neutron diffraction. The magnetic properties of this compound have been investigated using SQUID magnetometry, and the magnetic structure has been studied using neutron diffraction data. A theoretical calculation of relative strengths of spin interactions among different magnetic ions and through different pathways has been performed using extended Hückel, spin dimer analysis. The crystal structure of this material contains perovskite-type layers that are connected through edge-sharing dimeric units of octahedra. The structure is described in space group C2/m with unit cell parameters a=7.931(2) Å, b=7.913(2) Å, c=10.346(5) Å and β=95.096(5)°. The material shows both short-range ferrimagnetic correlations from ∼200 to 110 K and long-range antiferromagnetic order below T_c∼100 K. The magnetic structure was investigated by neutron diffraction and is described by k=(0 0 ) as for other pillared perovskites. It consists of a ferrimagnetic arrangement of Mo and V within the layers that are coupled antiferromagnetically between layers. This is the first magnetic structure determination for any Mo-based pillared perovskite.