Characterization of the weak SS bonds in the OSSSO and O2SSSO2 molecules.

The weak S1-S3 bonds in the OSSSO trans-disulfoxide and the corresponding sulfone, O(2)SSSO(2), are readdressed at the B3LYP/6-31+G(d) level using both the atoms-in-molecules (AIM) and the electron localization function (ELF) approaches. The S1-S3 bonds are clearly characterized as fractional (i.e.

Antibiotic therapy of hospitalized patients with community-acquired pneumonia: an international perspective from the CAPO Cohort Study.

The American Thoracic Society and the Infectious Diseases Society of America have developed evidence-based guidelines for the therapy of hospitalized patients with community-acquired pneumonia (CAP). In an attempt to evaluate if the care provided to hospitalized patients with CAP is in compliance with the care recommended by national guidelines, an international network of investigators has been collecting data from 40 hospitals in 13 countries. The care provided in the following areas of antibiotic therapy was analyzed: empiric antibiotic therapy, timing of initial antibiotic therapy, and switch from intravenous to oral antibiotic therapy.

A theoretical study of 31P NMR chemical shielding models for concentrated phosphoric acid solution.

Calculations on the hydrates, dimer, and trimer of phosphoric acid were carried out in an effort to obtain a viable model of the phosphorus NMR chemical shielding in 85% phosphoric acid solution. The theoretical approaches used the gauge-including-atomic-orbital (GIAO) 6-311+G(nd,p) basis set at both scaled density functional theory (sB3LYP) and estimated infinite order Møller-Plesset (EMPI) approaches and with the aug-cc-pvtz basis in the sB3LYP approach. Shieldings and hydrogen bonding stabilization energies are similar in the three approaches and indicate that the faster sB3LYP/6-311+G(nd,p) approach can be used with larger systems.

33S NMR spectra of sulfonium salts: calculated and experimental.

33S NMR chemical shifts were calculated by the scaled DFT and EMPI approaches for the fluoride, chloride and bromide of trimethylsulfonium ion (1) and S-methyltetrahydrothiophenium ion (2), in addition to the free cations. Experimental values were obtained for the iodides of 1 (delta +48, CS2 = 0 ppm) and 2 (delta +95), and were found to agree with the calculated values well within the standard deviation of 35 ppm (3.5% of the shielding range) established in earlier work for a great variety of sulfur compounds.