The basis set superposition error in multilevel methods: a test on the H2O and HF dimer

The basis set superposition error (BSSE) is often very important in the accurate calculation of dimerization energies. Accurate prediction of thermochemical properties requires appropriate consideration of the basis set incompleteness error. Multilevel methods introduce adjustable parameters to reproduce experimental data, that is, the higher level correction (HLC) in G3 and adjustable coefficients in the MCCM. However, the HLC term is cancelled out and the adjustable coefficients in the MCCM do not remove the BSSE completely. We have calculated the BSSE involved in the multilevel methods. The H₂O and HF dimer systems were used as a test case. This study shows that empirical coefficients do reduce the BSSE in some cases and an MCCM with good parameters can be used to reproduce dimerization energies within chemical accuracy without the BSSE correction.     

Observation of a quadrupole plasmon mode for a colloidal solution of gold nanoprisms

The synthesis and optical properties of single crystalline gold nanoprisms have been investigated. A three-step mediated seed growth process in an aqueous solution generated gold nanoprisms with a relatively homogeneous size distribution. The purity of these nanostructures has allowed us to observe a weak quadrupole resonance in addition to a strong dipole resonance associated with these novel structures. The experimental optical spectra agree with discrete dipole approximation calculations that have been modeled from the dimensions of gold nanoprisms produced in this synthesis.     

SMSI effect on ceria supported Cu-Pd catalysts in the hydrogenation of 1,3-butadiene

Ceria-supported copper-palladium catalysts have been tested in the hydrogenation of 1,3-butadiene. The SMSI behavior of the bimetallic catalysts depended on the temperature of reduction. They were analyzed by H₂ chemisorption and XPS.     

Controlled growth of calcium carbonate by poly(ethylenimine) at the air/water interface

Two metastable calcium carbonate polymorphs, hemispherical vaterite and needle-like aragonite, are selectively formed at the air/water interface by the mediation of poly(ethyleneimine)(with molecular weights of 25000 and 2000, respectively) dissolved in supersaturated calcium bicarbonate solution.     

A Magnesium-Selective Ionophore Containing Four Amide Carbonyl Ligands Derived from L-Tartaric Acid and Axial Furano Oxygen Binding Sites

Octahedrally converging hexadentate macrocyclic receptors 1 and 2, based on L-tartaric acid and furanmoieties, were synthesized andtheir complexation properties studied. In this paper,magnesium ion selectivitiesdetermined by ISE experiments, chiroptical changes observedby circular dichroism(CD) on complexation, and association constants measuredby NMR titration arediscussed.     

Studies on mass production of transformed Panax ginseng hairy roots in bioreactor

The growth properties of Panax ginseng hairy roots transformed by Agrobacterium rhizogenes were compared between flask and aerated column or stirred bioreactor. In flask cultures, sucrose, initially 30 g/L, was nearly exhausted after 45 d of culture. The pH of the medium dropped from 5.5 to 4.96 after 10 d, but afterward it gradually increased to 6.4. After 45 d, hairy roots grew about 16-folds. The growth rate of hairy roots in air-bubble column or stirred bioreactor cultures was 1.13 (1.11) to 1.23 (1.20) g fresh wt (dry wt)/(g of cells·d), respectively. For both bioreactors, growth was about three times as high as in the flask cultivation.     

Preparation of 2,4-diarylquinolines and substituted dihydrobenz-[c]acridines by the condensation of certain c(α),o-dilithiooximes with 2-aminobenzophenones

C(α),O-Dilithiooximes were prepared in an excess of lithium diisopropylamide and condensed with several 2-aminobenzophenones, followed by acid hydrolysis of the oximes to the ketones, which then underwent cyclodehydration and linear dehydration to give substituted quinolines or dihydrobenz[c]acridines.