Study of the elution mechanism of sodium aryl sulfonates on bare silica and a cyano bonded phase with methanol-modified carbon dioxide containing an ionic additive

The elution mechanism of sodium sulfonates on both Deltabond cyanopropyl and bare silica stationary phases with an isocratic mobile phase composed of methanol-modified CO2 wherein an ammonium salt additive was dissolved in the methanol has been studied. The presence of the additive was crucial concerning elution of the sulfonate salts. Solid state 29silicon nuclear magnetic resonance spectroscopy provided some insight concerning the interaction of the mobile phase additive with the silica-based stationary phase. Computational calculations concerning the charge distribution on various ammonium salts were performed in an effort to explain the elution behavior. Ammonium ions are believed to deactivate available silanol sites on both phases. In addition, ammonium ion is speculated to interact with the cyano groups on the bonded phase. For concentrations of additive greater than 2 mM, stationary phase coverage of ammonium ion is anticipated to exceed one monolayer for both bare and bonded silica. The acetate counter-ion is thought to facilitate elution of the anionic sulfonates from the positively charged stationary phase in a pseudo ion exchange mechanism.     

Center-of-mass corrections to overlap factors for two-nucleon transfer

The following simple recipe is presented for making c.m. corrections to the overlap factors involved in two-nucleon transfer: Expand the shell-model overlap in products of harmonic oscillator wave functions of the relative and c.m. coordinates of the two nucleons. Change the oscillator ν-value to $\text{Aν}\text{(A + 2)}$ in the c.m. functions, and multiply each term in the sum by [$\text{(A + 2)}\text{A}\text{]}\text{1}\text{2}{}^{\mathrm{N}}$, where N is the energy quantum number associated with the c.m. state of that term. The recipe depends on the value of ν used in the expansion. The proper choice of ν is discussed, and numerical examples are presented which indicate the magnitude of the correction. The zero-range form factor for two-neutron stripping on ¹⁶O is increased by a factor of about two, or more, in the surface region, resulting in a factor of about five in the cross section. The correction is greater at larger distances, implying that heavy-ion reactions will be effected more than light ion reactions.     

Stability of N18C6H6: triangular versus hexagonal structure

Large nitrogen cage molecules Nx have been previously shown to prefer elongated, cylindrical structures with triangular caps versus more spherical structures composed entirely of pentagons and hexagons. It was argued that this preference derived from the electronic properties of the nitrogen atoms, including the lone pairs. In the current study, the same structural comparison is carried out, with the substitution of C-H-bonding groups for six of the nitrogens. Various substitution patterns on the cylindrical (triangular) and spherical (hexagonal) frameworks are examined. Isomers of N18C6H6 are studied by theoretical calculations to determine the relative stability of triangular versus hexagonal structures, as well as the stability effects of the substitution patterns on each framework. Hartree-Fock theory, density functional theory (PBE1PBE), and perturbation theory (MP2) are employed, in conjunction with the correlation-consistent basis sets of Dunning. Stability trends within each class of molecules and between the two classes of molecules are calculated and discussed.