On characterization of Poisson and Jacobi structures

We characterize Poisson and Jacobi structures by means of complete lifts of the corresponding tensors: the lifts have to be related to canonical structures by morphisms of corresponding vector bundles. Similar results hold for generalized Poisson and Jacobi structures (canonical structures) associated with Lie algebroids and Jacobi algebroids.     

Optical and conductive properties of AlSi-alloy/SiCp composites: application in modelling CO2 laser processing of composites

The optical properties—reflectivity, real part of the refractive index, absorption coefficient as well as the thermal and electrical conductivity of AlSi-alloy/SiC_p composite were measured. The optical parameters and both conductivities decreased with the increase of SiC_p particles volume in AlSi-alloy matrix. This decrease was almost linear for the volume fraction of SiC_p particle up to 10 vol% of the total mass of the composite. For the 15 vol% of SiC_p particles, the departure from linearity is connected with the presence of additional phases in AlSi-alloy/SiC_p composite materials. The measured temperature dependencies of optical reflectivity and electrical conductivity for AlSi-alloy/SiC_p 15 vol% are of metallic character. Modelling of the interaction of the CO₂ laser radiation with AlSi-alloy/SiC_p 15 vol% composite should allow to estimate the initiation time at which the surface composite reaches melting temperature.     

Do intramolecular halogen bonds exist? Ab initio calculations and crystal structures’ evidences

Cl···O intramolecular contacts are analysed here. Hence the Cambridge Structural Database (CSD) search was performed to find five-membered Cl–C=C–C=O pseudo-rings closed through Cl···O intramolecular contacts. Such rings were analysed and it was found that some of Cl···O distances are smaller than the corresponding sum of van der Waals radii. Additionally ab initio MP2/6-311++G(d,p) calculations and AIM analyses were carried out here on 3-chloropropenal and its fluoro derivatives to deepen the nature of intramolecular Cl···O interactions, some of findings may indicate that they are attractive and stabilizing ones. This paper is dedicated to Prof. T. M. Krygowski on the occasion of his 70th birthday     

IR-spectroscopic studies of the interaction of propylene and acrolein with a CoMoO4 catalyst

IR spectra of propylene and acrolein adsorbed at different temperatures on CoMoO₄ supported on MgO were recorded. Four different surface species were found: a -complex, an oxygen bonded carbonyl complex, acrylic acid and a carboxylate type complex. The mechanism of their transoformation is discussed.

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- CoMoO₄ MgO. , 4 : -, , , . .

     

C-H...N and C-H...S hydrogen bonds--influence of hybridization on their strength

Simple complexes connected through C-H...S and C-H...N interactions are investigated: CH4...NH3, C2H4...NH3, C2H2...NH3, CH4...SH2, C2H4...SH2, and C2H2...SH2. Ab initio and DFT calculations are performed (SCF, MP2, B3LYP) using different basis sets up to the MP2/aug-cc-pVQZ//MP2/aug-cc-pVDZ level of approximation. The Bader theory is applied since MP2/6-311++G(d,p) wave functions are used to find and to characterize bond critical points in terms of electron densities and their Laplacians. The influence of hybridization on the properties of C-H...S and C-H...N systems is also studied showing that the strength of such interactions increases in the following order: C(sp3)-H...Y, C(sp2)-H...Y, C(sp)-H...Y, where Y = S, N--it is in line with the previous findings on C-H...O hydrogen bonds. The results also show that CH4...SH2 and C2H4...SH2 complexes should be rather classified as van der Waals interactions and not as hydrogen bonds. The frequency associated with the C-H stretch of C(sp3)-H...S is blue-shifted.