Experimental and Theoretical Mechanistic Study on the Thermal Decomposition of 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline

The present paper is a continuation of comprehensive study regarding to synthesis and properties of pyrazoles and their derivatives. In its framework an experimental and theoretical studies of thermal decomposition of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline were performed. It was found, that the decompositions of the mentioned pyrazoline system in the solution and at the melted state proceed via completely different molecular mechanisms. These mechanisms have been explained in the framework of the Molecular Electron Density Theory (MEDT) with the computational level of B3LYP/6-31G(d). A Bonding Evolution Theory (BET) examination of dehydrochlorination of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline permits elucidation of the molecular mechanism. It was found, that on the contrary for most known HCl extrusion processes in solution, this reaction is realised via single-step mechanism.     

Spin-dependent shot noise of inelastic transport through molecular quantum dots

Here we present a theoretical analysis of the effect of inelastic electron scattering on spin-dependent transport characteristics (conductance, current–voltage dependence, magnetoresistance, shot noise spectrum, Fano factor) for magnetic nanojunction. Such device is composed of molecular quantum dot (with discrete energy levels) connected to ferromagnetic electrodes (treated within the wide-band approximation), where molecular vibrations are modeled as dispersionless phonons. Non-perturbative computational scheme, used in this work, is based on the Green's function theory within the framework of mapping technique (GFT–MT), which transforms the many-body electron–phonon interaction problem into a single-electron multi-channel scattering problem. The consequence of the localized electron–phonon coupling is polaron formation. It is shown that polaron shift and additional peaks in the transmission function completely change the shape of considered transport characteristics.     

Synthesis of 1-(3-alkyl-2,3-dideoxy-D-pentofuranosyl)uracils with potential anti-HIV activity.

1-(3-Alkyl-2,3-dideoxy-alpha,beta-D-erythro-pentofuranosyl)uracils and 1-(3-alkyl-2,3-dideoxy-alpha,beta-D-threo-pentofuranosyl)uracils have been prepared from (E)-4,5-di-O-acetyl-2,3-dideoxy-aldehydo-D-glycero-pent-2-enose by a Michael addition reaction of the appropriate organocopper reagent followed in subsequent order by glycosidation of the resulting 3-alkyl-4,5-diacetoxypentanal with methanolic hydrogen chloride, protection with p-methoxybenzoyl chloride, and trimethylsilyl triflate catalyzed coupling with 2,4-di-O-(trimethylsilyl)uracil. The nucleosides were deprotected by treatment with 33% methylamine in absolute ethanol and separated by reversed-phase HPLC.     

The Polyakov path integral over bordered surfaces

Following the general scheme of the convariant path integral quantization of gauge systems, two alternative formulations of the first quantized closed bosonic string in a position representation are presented. In both approaches the covariant path integral representations of the propagator and of the higher order off-shell amplitudes are constructed. For a wide class of gauges the explicit formulae for off-shell amplitudes are obtained. This paper is the continuation of our previous work where the corresponding problems in the open string case were considered [20].     

Generalized Einstein conditions on holomorphic Riemannian manifolds

Summary At first, a necessary and sufficient condition for a K?hler-Norden manifold to be holomorphic Einstein is found. Next, it is shown that the so-called (real) generalized Einstein conditions for K?hler-Norden manifolds are not essential since the scalarcurvature of such manifolds is constant. In this context, we study generalized holomorphic Einstein conditions. Using the one-to-one correspondence between K?hler-Norden structures and holomorphic Riemannian metrics, we establish necessary and sufficient conditions for K?hler-Norden manifolds to satisfy the generalized holomorphic Einstein conditions. And a class of new examples of such manifolds is presented. Finally, in virtue of the obtained results, we mention that Theorems 1 and 2 of H. Kim and J. Kim [10] are not true in general.