The intramolecular alpha-arylation of aldehydes via organo-SOMO catalysis was investigated using density functional theory (B3LYP and M06-2X functionals). The geometries, spin densities, Mulliken charges, and molecular orbitals of the reacting enamine radical cations were analyzed, and the nature of the resulting cyclized radical cation intermediates was characterized. In agreement with experim...

Abstract The hydrogenation and isomerization of the three isomeric propenylbenzenes, allylbenzene (AB), trans -β-methylstyrene (TBMS) cis (CBMS), in liquid phase, was investigated over a 1% Pt/alumina catalyst at 313 K 1 barg. When reacted individually, -isomer gave fastest rate followed by AB, with having slowest giving ratio rates CBMS:AB:TBMS 57:19:1. All isomers high selectivity to phenylpr...

Developing highly selective and efficient bifunctional catalysts is an important issue for the hydroisomerization of long-chain n-alkanes. It vital to tailor balance isomerization cracking reactions in hydroisomerization. Herein, a Pt/hierarchical SSZ-32 catalyst was fabricated with sequential desilication–dealumination treatment boost n-hexadecane (C16). The pore structure acid sites zeolite w...

PURPOSE To develop a superior VAChT imaging probe for SPECT, radiolabeled (-)-OIDV and (+)-OIDV were isolated and investigated for differences in their binding affinity and selectivity to VAChT, as well as their in vivo activities. PROCEDURES Radioiodinated o-iodo-trans-decalinvesamicol ([125I]OIDV) has a high binding affinity for vesicular acetylcholine transporter (VAChT) both in vitro and ...

The chromatographic selectivities of polystyrene-coated zirconia (PS-ZrO2) have been investigated in detail by means of homologue series retention studies and studies of a variety of nonpolar aromatic positional isomers. This material has been compared to polybutadiene-coated zirconia, octadecyl- and phenyl-bonded silica, and polymer-based reversed phases. In addition, the separations of a wide...

The aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside single wall carbon nano tube (SWCNT) using mathematical modeling. To achieve this goal, molecular dynamics simulation has been performed to evaluate the interactions of ibuprofen isomers with SWCNT in an aqueous solution. Results show that both chiral forms of ibuprofen molecules enter and remain i...

The crystal structures of the Werner clathrates Ni(NCS)2(isoquinoline)4 (H) with para-xylene (px), meta-xylene (mx) and ortho-xylene (ox) have been elucidated. The kinetics of thermal decomposition of the three inclusion compounds were performed using the isothermal technique of Flynn and Wall. Selectivity of H for the xylene isomers was determined for both the liquid and vapour phase binary mi...

Naphthol isomers were simultaneously and spectrophotometrically determined in wastewater, using a model based on net analyte signal (NAS). The calibration method used is a variation of the original hybrid linear analysis method as proposed by Goicoechea and Olivieri (HLA/GO). Owing to spectral interferences, the simultaneous determination of mixtures of naphthol isomers, using a spectrophotomet...