Synthesis, tautomeric states and crystal structure of (Z)-ethyl 2-cyano-2-(3H-quinazoline-4-ylidene) acetate and (Z)-ethyl 2-cyano-2-(2-methyl-3H-quinazoline-4-ylidene) acetate

The new compounds (Z)-ethyl 2-cyano-2-(3H- and 2-methyl-3H-quinazoline-4-ylidene) acetate (1 and 2, respectively) were synthesized by multi-step reactions. The structures in a solution have been determined by (1)H-NMR spectroscopy and in the crystal form by X-ray analysis. Molecule 1 crystallized in a primitive monoclinic cell, space group capital ER, P2(1/c). The cell dimensions are a=7.970(6) A, b=7.061(2) A, c=20.537(7) A, beta=97.69(5) degrees , V=1145.3(10) A(3). Molecule 2 crystallized in a triclinic cell, space group P-1, the cell dimensions are a=8.196(5) A, b=8.997(6) A, c=9.435(4) A, alpha=74.22(4) degrees, beta=89.75(4) degrees , gamma=74.07(5) degrees , V=641.9(6) A(3). In both compounds the presence of intra-molecular NH---O=C hydrogen bonding between the nitrogen atom in position 3 of the quinazoline ring and a carbonyl group of the ethyl cyanoacetate residue was proven by quantum-chemical, (1)H-NMR and X-ray methods.     

Nonlinear flutter of viscoelastic rectangular plates and cylindrical panels of a composite with a concentrated masses

The problem of flutter of viscoelastic rectangular plates and cylindrical panels with concentrated masses is studied in a geometrically nonlinear formulation. In the equation of motion of the plate and panel, the effect of concentrated masses is accounted for using the δ-Dirac function. The problem is reduced to a system of nonlinear ordinary integrodifferential equations by using the Bubnov-Galerkin method. The resulting system with a weakly singular Koltunov-Rzhanitsyn kernel is solved by employing a numerical method based on quadrature formulas. The behavior of viscoelastic rectangular plates and cylindrical panels is studied and the critical flow velocities are determined for real composite materials over wide ranges of physicomechanical and geometrical parameters.     

Boundary value problems with continuous and special gluing conditions for parabolic-hyperbolic type equations

In the present paper we study the unique solvability of two non-local boundary value problems with continuous and special gluing conditions for parabolic-hyperbolic type equations. The uniqueness of the solutions of the considered problems are proven by the “abc” method. Existence theorems for the solutions of these problems are proven by the method of integral equations. The obtained results can be used for studying local and non-local boundary-value problems for mixed-hyperbolic type equations with two and three lines of changing type.      

Dynamic stability of viscoelastic circular cylindrical shells taking into account shear deformation and rotatory inertia

The present work discusses the problem of dynamic stability of a viscoelas- tic circular cylindrical shell,according to revised Timoshenko theory,with an account of shear deformation and rotatory inertia in the geometrically nonlinear statement.Pro- ceeding by Bubnov-Galerkin method in combination with a numerical method based on the quadrature formula the problem is reduced to a solution of a system of nonlinear integro-differential equations with singular kernel of relaxation.For a wide range of vari- ation of physical mechanical and geometrical parameters,the dynamic behavior of the shell is studied.The influence of viscoelastic properties of the material on the dynamical stability of the circular cylindrical shell is shown.Results obtained using different theories are compared.     

Nonlinear vibrations of viscoelastic cylindrical shells taking into account shear deformation and rotatory inertia

The vibration problem of a viscoelastic cylindrical shell is studied in a geometrically nonlinear formulation using the refined Timoshenko theory. The problem is solved by the Bubnov–Galerkin procedure combined with a numerical method based on quadrature formulas. The choice of relaxation kernels is substantiated for solving dynamic problems of viscoelastic systems. The numerical convergence of the Bubnov–Galerkin procedure is examined. The effect of viscoelastic properties of the material on the response of the cylindrical shell is discussed. The results obtained by various theories are compared.     

Combined computational and experimental study on the inclusion complexes of β-cyclodextrin with selected food phenolic compounds

Phenolic compounds, such as caffeic acid, trans-ferulic, acid and p-coumaric acid that are commonly found in food products, are beneficial for human health. Cyclodextrins can form inclusion complexes with various organic compounds in which the physiochemical properties of the included organic molecules are changed. In this study, inclusion complexes of three phenolic compounds with β-cyclodextrin were investigated. The complexes were characterized by various analytical methods, including nuclear magnetic resonance (NMR) spectroscopy, Fourier IR (FT-IR) spectroscopy, mass spectrometry, differential scanning calorimetry, and scanning electron microscopy. Results showed that the phenolic compounds used in this study were able to form inclusion complexes in the hydrophobic cavity of β-cyclodextrin by non-covalent bonds. Their physicochemical properties were changed due to the complex formation. In addition, a computational study was performed to find factors that were responsible for binding forces between flavors and β-cyclodextrin. The quantum-mechanical calculations supported the results obtained from experimental studies. Thus, ΔH_f for the complex of p-coumaric acid and β-cyclodextrin has been found as ??11.72 kcal/mol, which was about 3 kcal/mol more stable than for inclusion complexes of other flavors. Energies of frontier orbitals (higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO)) were analyzed, and it was found that H-L gap for the complex of p-coumaric acid and β-cyclodextrin had the largest value (8.19 eV) in comparison to other complexes, which confirmed the experimental findings of the most stabile complex.