Ab initio predictions of zeolite structures and Si NMR chemical shifts

A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of α-quartz. Cluster models are defined around each site and the ²⁹Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed ²⁹Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated ²⁹Si NMR spectra.     

Enantioselective separations by capillary GC on derivatized cyclodextrins. Part 2: Determination of enantiomeric excess of some racemic 2,3-isopropylidene-1,2,3-cyclohexanetriol derivatives on permethyl α-, β-, and γ-cyclodextrins

Capillary GC on permethyl α-, β-, and γ-cyclodextrins has been applied to separate and quantify the enantiomers of some 2,3-iso-propylidene-1,2,3-cyclohexanetriol derivatives. Quantitative CGC data are compared to those obtained with chiral shift ¹H NMR.     

Trace pollutants analysis in soil by a time-resolved laser-induced breakdown spectroscopy technique

The results of a joint experiment of IFAM-Pisa and ENEA-Frascati for the detection of traces of pollutants in soil by a time-resolved laser-induced spectroscopy technique are reported. Using samples of soil with known pollutants' concentration [Geochemical Exploration Reference (GXR) silicate from US Geological Survey], we were able to estimate the sensitivity of this Laser-Induced Breakdown Spectroscopy (LIBS) technique to be of the order of some parts per million for a vast class of metallic pollutants, including extremely dangerous soil pollutants such as copper, lead and chromium.ENEA guest with HC&M fellowship     

Band structures in73Se

Excited states of⁷³Se have been investigated up to spin, 21/2 using techniques of in-beamγ-ray spectroscopy in connection with the⁷⁰Ge(α, n) reaction. Mean lifetimes of 12 levels have been determined applying Doppler-shift andγ-RF-methods. Five different bands have been identified that reflect a variety of different excitation modes. The decoupled 9/2⁺ band is likely to correspond to an oblate deformation while the 5/2⁺ band is interpreted as a strongly coupled prolate band built on the Nilsson configuration [422] 5/2⁺. The 3/2^? band is a strongly coupled band built on the [301] 3/2^} configuration.Nuclear reactions:⁷⁰Ge(α,n),E=14, 16, 18, 19, 20MeV; measuredE _γ,I _γ,σ(E _γ,θ),γγ-coin, linear polarization, DSA,γ(t).⁷⁵Se deduced levels,I, π, τ, δ(E2/M1), B(σλ). Enriched targets, Ge detectors.