Conformational analysis of bicyclic phosphate derivatives by computational methods

Trimethylolpropane phosphate is an ethyl bicyclophosphate produced during the partial pyrolysis of certain synthetic, ester-based turbine lubricants supplemented with phosphatebased lubricity additives, being considered as having high toxicity. In this paper its structure was simulated by molecular mechanics methods using the OPLS, AMBER and MMFF94s force fields by the AMI semiempirical approach and the Hartree-Fock Self-Consistend Field (RHF) method and results were compared with X-ray structure. Generally the generated structures obtained by these methods reproduced with accuracy the experimental data. The structure obtained by the RFIF approach was closer to experimental data

Unsaturated phosphonic acid, a novel precursor to fabricate metal organic frameworks

Investigations on phosphonates metal organic frameworks (MOFs) have attracted interest during the last two decades due to their captivating network topology, structural flexibility and multiple special properties. The synthesis of 1 -phenylphosphonium acid, as precursor of metal organic framework was described. The synthesized compound was analyzed by 'H and 31P-NMR, HPLC, MS, TG and IR spectroscopy. The PM3 semi-empirical analysis of precursor was made in order to establish their design, structural properties, thermodynamic and electronic properties

Circumarterial femoral vein bifurcation. Case study

Nicolae Testemitanu State University of Medicine and Pharmacy, Chisinau, Republic of Moldova Human Anatomy DepartmentWith the development of the diagnostic methods, appears the necessity of knowing not only the human standardized morphology, but as well the multiple variants which can be found in different people, otherwise appears a great probability of misinterpretation of the diagnostic results, prognostic, and even inadequate treatment

Kazius-bursi salmonella mutagenicity and carcinogenicity predicted by the base of acute toxicity in quantitative SAR (QSAR)-analysis, by MLR and PNN applied to 13- Thiophosphonates pesticides

In this paper, the acute toxicity, the carcinogenicity potential, and the Kazius-Bursi Salmonella mutagenicity of thirteen compounds were predicted in silico technology by ToxPredict software, for rodent’s species, in a quantitative SAR (QSAR) – analysis. The obtained models demonstrated the dependence of Kazius –Bursi Salmonella mutagenicity and carcinogenicity potential with physical-chemical parameters by MLR (multiple linear regression) and PNN (probabilistic neural network)

Porphyrin based-systems for the detection of recoverable metals from Li-Ion batteries : mini-review

The collection and recycling of metals, especially heavy metals, from all types of batteries is a major requirement of European Countries. Market studies highlighted that in the rechargeable battery field, lithium batteries are environmental friendly alternatives to the more polluting Ni-Cd batteries. Although lithium is not expected to bioaccumulate and its human and environmental toxicity are low, one source of lithium with impact to the environment is spent lithium batteries, due to the large variety of Li salts incorporated in polymer electrolyte membranes. Concerning to cathode, new trends are based on nanostructured lithium iron and manganese phosphate. Whatever are the metals involved in the cathode of batteries (Co-NiMn-Fe) the problem of controlling the efficiency of metals recovery is implying the use of sensor devices. In this paper we are concerned on porphyrin -based sensor devices for the rapid and accurate detection of Li, Ni, Mn

Synthesis and characterization of a new metal organic framework

The synthesis of a new metal-phosphonate is described in this paper. Mg2+ vinylphosphonate has been synthesized by using an equimolecular ratio of reagents in hydrothermal conditions. The compound has been characterized by X-Ray and IR spectroscopy, scanning electron microscopy (SEM), atomic force microscopy (AFM), thermo gravimetry (TG) and quantum chemical calculations. Last method have been used to establish supramolecular pores size and to predict synthesized compound ability to filter hydrogen, methane, carbon dioxide, carbon monoxide, sulphur dioxide and benzene gases

Thermal behavior of the copolymers based on styrylphosphonic acid

The main property of copolymers containing phosphonic acid group at side chain is the proton conductivity, therefore there copolymers have strong metal complexation properties, due to the presence of phosphonic group. The copolymers of styrylphosphonic acid and acrylic monomer at different molar ratios were synthesized by thermal polymerization and charcterized by FTIR, thermal analysis and ionexchange capacity. The copolymers present good ion-exchange capacity and can be used as potential ion exchangers

Study about variability of thigh vascularization

Introduction: Besides the rate of developement, the XXI century also means the shift to individualized medicine,in all its areas and especially including surgery. Due to this, a bibliographical and practical study was elaborated in order to determinate the variability of vascular branches of high caliber variability, in the region of anterior thigh, this being very important in achieving angiography, arterial punctures, local surgical maneuvers

Mass-spectrometry used in characterization of pigments

Naphthol AS pigmens synthesised by RPTC were characterized by M2 mass spectrometry. The rezults show that this technique is not very a reliable method for characterization of such compounds