Theoretical investigations of supramolecular chemisorption adducts of volatile small molecules with a trinuclear silver(I) nitrated pyrazolate complex: DFT modeling of dipole-quadrupole interactions

Theoretical investigations of supramolecular chemisorption adducts of volatile small molecules with a trinuclear silver(I) nitrated pyrazolate complex: DFT modeling of dipole-quadrupole interactions Sammer M Tekarli1, [email protected], Vladimir N Nesterov1, Mohammad A Omary1, Rossana Galassi2, Simone Ricci2, Alfredo Burini2. (1) Department of Chemistry, University of North Texas, Denton, Texas 76203, United States, (2) School of Science and Technology, University of Camerino - Via Sant’Agostino, Camerino, Macerata I-62032, Italy A comparative study on the tendency of a new trinuclear silver(I) pyrazolate, namely [N,N-(3,5-dinitro-pyrazolate)Ag]3 (1) and a similar compound known previously, [N,N-(3,5-bis(trifluoromethyl)pyrazolate)Ag]3 (2) to adsorb small volatile molecules was performed. It was found that 1 has a remarkable tendency to form adducts, at room temperature and atmospheric pressure, with acetone, acetylacetone, ammonia, pyridine, acetonitrile, triethylamine, dimethylsulfide, and tetrahydrothiophene while CO, THF, alcohols, and diethyl ether were not adsorbed. On the contrary, 2 did not undergo adsorption of any of the aforementioned volatile molecules. Density Functional Theory (DFT) results (polarizability, electrostatic potential profiles, kinetics and thermodynamics, and positive point charge calculations) are consistent with the chemisorption model, explain the experimental adsorption selectivity for 1, and the lack of similar adsorption by 2 upon proper selection of the density functional. The M06 method in conjunction with CEP-31G basis set provides good agreement with the experimental data both qualitatively and quantitatively compared to B3LYP/CEP-31G. The results suggest that the adsorption of Lewis basic vapors occurs mainly by kinetic effects. The high vs. low binding energies calculated for the adducts of 1 with acetonitrile vs. CO manifest the experimental findings. The findings in this project suggest that this class of quadrupolar macromolecular complexes may exhibit potential for toxic industrial chemical (TIC) removal applications already known for porous organic polymers

Isolation of Escherichia coli O157 in pigs at slaughter in Northern Italy

A study of VTEC 0157 intestinal carriage was performed in pigs at slaughter, carrying out surveys respectively in the Veneto and the Lombardia regions of Italy within a common research project. The study was conducted for 15 months, starting in June 2002. As a minimum, a sample size of 300 samples was defined for each survey, assuming an expected prevalence of 1%, C.l. 95%, accuracy 5% One gram samples of Intestinal content from the distal gut were tested for E. coli O157 using an isolation method based on immunomagnetic separation. In the survey performed in the Veneto region, all the 397 samples collected from pigs of 132 farms tested negative for VTEC O157, but one E. coli O157 harbouring the eae gene only was isolated. In the survey performed in the Lombardia region, VTEC 0157 was detected in 3 (0.63%, 95% C I 0.12- 1.81) of the 480 sampled p1gs from 3 (2.80%, 95% C.l. 0.58- 7.97) of the 107 farms of origin. Therefore in the study a total of 877 pigs were tested in 15 slaughters of two regions, with a prevalence of 0.34% 95% C.l. 0.07- 0 99) of positive pigs from 1.26% (95% C. I. 0.25- 3.62) of the herds. In one of the positive farms also cattle were reared with pigs, even if housed separately, and in a follow-up investigation VTEC 0157 strains sharing more than 96% homology with the pig strain were found in cattle

A broadened scope for the use of hydrazones as neutral nucleophiles in the presence of H-bonding organocatalysts

Using thioureas as H-bonding organocatalysts, nitroalkenes can be activated for the conjugate addition of hydrazones as neutral nucleophiles. Formaldehyde derivatives react at the azomethine carbon as expected, whereas hydrazones from enolizable aldehydes behave as ene-hydrazines and react at the α-carbon instead. Ionic liquids were found to decrease the reaction times considerably compared to commonly used solvents, whereas alternative activation by Lewis acids resulted in decomposition of reactants

Feasibility and efficacy of 223Ra-dichloride (223Ra) to treat bone metastases in patients (pts) with castration resistant prostate cancer (mCRPC)

Aim: To share the Tuscany single-centre experience about the employing of the novel therapeutic radiopharmaceutical 223Ra in the treatment planning of mCRPC pts

Management of peritoneal carcinomatosis with cytoreductive surgery combined with intraperitoneal chemohyperthermia at a novel italian center

Background: Peritoneal carcinomatosis (PC) is a common manifestation of many gastrointestinal (GI) malignancies and is an advanced stage that is often associated with disseminated disease. Considerable progress has been made to achieve safe elimination of macroscopic disease using cytoreductive surgery (CRS) and more recently in combination with hyperthermic intraperitoneal chemotherapy (HIPEC) for the treatment of microscopic disease or disease with minimal volume. The aim of this study was to assess the effects of such procedures on the quality of life (QoL), the long-term benefit and the functional status of the treated patients. Patients and Methods: Data from patients who underwent CRS-HIPEC for peritoneal metastasis (PM) at our center from November 2016 to November 2018 were analyzed retrospectively. The drugs administered were mitomycin and cisplatin. Quality of life (QoL) was assessed using the Euroquol-5D-5L and National Comprehensive Cancer Network Functional Assessment of Cancer Therapy-Breast Cancer Symptom Index v2 questionnaires before CRS-HIPEC, and 1, 3 and 6 months after were administered. Results: In our series, the survival efficacy of CRS plus HIPEC was confirmed in the treatment of primary and secondary peritoneal pathologies, particularly in ovarian cancer, although larger studies are needed to investigate its role in the pathology of gastric, colonic and rectal cancer. The QoL data were promising, with essentially stable values between the preoperative and the 1-month follow-up, but with incremental benefits from the second to the third month

Economic analysis of remote monitoring of cardiac implantable electronic devices: Results of the Health Economics Evaluation Registry for Remote Follow-up (TARIFF) study

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