Cobalt(II) complexes of 5,7-dimethyl[1,2,4]-triazolo-[1,5-a]-pyrimidine. Spectroscopic characterization,XRD study and antimicrobial activity

Summary Several cobalt(II) complexes of 5,7-dimethyl-[1,2,4]-tria-zolo-[1,5-a]-pyrimidine (DMTP) have been prepared and characterized by thermal and spectroscopic techniques. The crystal structure of [Co(DMTP)₂(H₂O)₄]Br₂·2H₂O has been determined by XRD; the metal ion is octahedrally coordinated by two DMTP ligands through the usual N(3) site and four water molecules. Metal binding to N(3) for DMTP is consistent with the electronic properties calculated with the MOPAC programme. All the complexes were screened for their activity against several types of bacteria, showing a broad-spectrum antimicrobial activity.     

Equation of state molecular parameters for a theory of pure r-mer fluids in the liquid phase

Costas, M. and Sanctuary, B.C., 1984. Equation of state molecular parameters for a theory of pure r-mer fluids in the liquid phase. Fluid Phase Equilibria, 18: 47–60.Equation of state parameters for a theory of pure r-mers (Costas and Sanctuary, 1981) are presented for sixty common substances. The equation of state is tested for its ability to reproduce and predict thermodynamic data in the liquid phase. The theory has only two adjustable parameters: ν^*, the close-packed volume of the r-mer, and ?^* = z?/2, where ? is the nonbonded mer-mer attractive interaction energy and z is the lattice coordination number, set to be a constant equal to 12. The number of r-mers per molecule, r, is also fixed for a given liquid to be equal to the number of atoms in the molecule other than hydrogen. The fitting proceduce is fast and simple. The adjustment only involves the use of widely available density data. Comparisons between experimental and calculated first- and second-order thermodynamic properties are shown for several substances. A comparison with the equation of state due to Jain and Simha (1981) for PVT data for n-dodecane is presented. The theory qualifies as a useful tool, especially in engineering applications, for estimating thermodynamic properties in the liquid phase.     

On the entrainment assumption in Schatzmann’s integral plume model

The behaviour of stationary, non-passive plumes can be simulated in a reasonably simple and accurate way by integral models. One of the key requirements of these models, but also one of their less well-founded aspects, is the entrainment assumption, which parameterizes turbulent mixing between the plume and the environment. The entrainment assumption developed by Schatzmann and adjusted to a set of experimental results requires four constants and an ad hoc hypothesis to eliminate undesirable terms. With this assumption, Schatzmann’s model exhibits numerical instability for certain cases of plumes with small velocity excesses, due to very fast radius growth. The purpose of this paper is to present an alternative entrainment assumption based on a first-order turbulence closure, which only requires two adjustable constants and seems to solve this problem. The asymptotic behaviour of the new formulation is studied and compared to previous ones. The validation tests presented by Schatzmann are repeated and it is found that the new formulation not only eliminates numerical instability but also predicts more plausible growth rates for jets in co-flowing streams.     

Hitting, returning and the short correlation function

We consider a stochastic process with the weakest mixing condition: the so called α. For any fixed n-string we prove the following results. (1) The hitting time has approximately exponential law. (2) The return time has approximately a convex combination between a Dirac measure at the origin and an exponential law. In both cases the parameter of the exponential law is λ(A)ℙ(A) where ℙ(A) is the measure of the string and λ(A) is a certain autocorrelation function of the string. We show also that the weight of the convex combination is approximately λ(A). We describe the behavior of this autocorrelation function. Our results hold when the rate of mixing decays polinomially fast with power larger than the golden number.     

Acoustic voice analysis in patients with Parkinson''s disease treated with dopaminergic drugs

To quantify several acoustic features of the voice in patients withParkinson's disease (PD), 41 patients and 28 age and sex-matched controls were studied. PD severity was assessed with the Unified PD Rating Scale (UPDRS) and the Hoehn and Yahr staging. The Computerized Speech Lab 4300 program (Kay Elemetrics) was used. Two seconds of a sustained /a/ and a sentence were captured with a microphone and laryngograph equipment. Measures included fundamental frequency (FO), frequency perturbation (fitter), intensity perturbation (shimmer), and harmonic/noise ratio (H/N) of the vowel /a/, and frequency and intensity variability of a sentence, phonational range, dynamic range at the natural frequency, maximum phonational time and s/z ratio. All subjects underwent indirect laryngoscopy and/or laryngeal fibroscopy. When compared with controls, PD patients showed higher jitter, lower H/N ratio, lower frequency and intensity variability of the sentence, and lower phonational range and reported a higher frequency of the presence of low voice-intensity, monopitch, voice arrests, and struggle. These features seem to be unaffected by the duration and severity of the disease.     

Straightforward α-carbamoylation of NADH-like dihydropyridines and enol ethers

The protonation of NADH-like dihydropyridines and cyclic enol ethers generates reactive cationic intermediates, which interact with isocyanides to afford α-carbamoylated heterocycles after an aqueous quenching, in Ugi and Passerini-type reactions, thus broadening the scope of these multicomponent processes.     

Hybrid Modelling for Robust Solving

We study a balanced academic curriculum problem and an industrial steel mill slab design problem. These problems can be modelled in different ways, using both Integer Linear Programming (ILP) and Constraint Programming (CP) techniques. We consider the utility of each model. We also propose integrating the models to create hybrids that benefit from the complementary strengths of each model. Experimental results show that hybridization significantly increases the domain pruning and decreases the run-time on many instances. Furthermore, a CP/ILP hybrid model gives a more robust performance in the face of varying instance data.     

Functionalisation of unactivated methyl groups through cyclopalladation reactions

The transformation of the organopalladium compound (3) into the corresponding deuteriated, chlorinated, or oxidized derivatives (7), (8), or (9), (11), and (12) respectively. is described. The palladation of compound (9) takes place regioselectively leading to the palladated system (13), which is transformed into the difunctionalised oximes (15) and (16). The palladation of $\text{E}$-2,2-dimethyl and 2,2,6,6-tetramethyl-cyclohexanone oxime leads to the corresponding organopalladium compounds (17) and (27), which through deuteriation or oxidation affords the expected products (21) and (31), or (22), (23), (24), and (32), respectively. The second palladation of the compound (22) takes place on the remaining methyl group yielding the organopalladium derivative (26). Finally, $\text{E}$-lupanone oxime is palladated selectively in the 23-position leading to the organopalladium compound (38); the transformation of this compound into its 23-deuterio and 23-acetoxy- derivatives (41) and (42), respectively is also described. The stereochemistry in the palladatlon of lupanone oxime is deduced from NOE studies at 500 MHz.