Statistical Theory of the Phonon Drag Force Acting on a Conduction Electron

Within the framework of microscopic fluctuation-dissipation theory, we obtain the stochastic equation describing the Brownian motion of an electron in the phonon field of the crystal lattice. An expression for the Green’s function of the phonon field is found in general form and for the case of linear phonon-variable interaction of an electron with the phonon field with allowance for the potential screening of crystal-lattice nuclei. An expression for the phonon drag acting on a conduction electron in the lattice field is found and analyzed with allowance for the interaction. Frequency dependence of the coefficient of the phonon drag acting on a conduction electron is studied and the contribution of the electron-phonon interaction to the effective mass of a charge carrier is determined.__________Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 48, No. 3, pp. 249–268, March 2005.     

Reverse fragment based drug discovery approach via simple estimation of fragment contributions

1. Download : Download high-res image (110KB)
2. Download : Download full-size image

     

DNA interaction,cytotoxicity and molecular structure of cobalt complex of 4‐amino‐N‐(6‐chloropyridazin‐3‐yl)benzene sulfonamide in the presence of secondary ligand pyridine

Novel cobalt complex of 4‐amino‐N‐(6‐chloropyridazin‐3‐yl)benzene sulfonamide (sulfachloropyridazine) has been synthesized and characterized by elemental analysis, FT‐IR spectroscopy and magnetic susceptibility (VSM). Cobalt complex of Sulfachloropyridazine (Co‐SCP) crystallized in monoclinic space group P2₁/n with Z = 4. The structure is solved by direct method and refined to R = 0.099 for 4720 reflections with I ?4σ(I). The results of FT‐IR spectra suggest the binding of cobalt atom to the sulfonamide ligand which is in agreement with the crystal structure determination. In crystal structure, molecule is linked via, C‐H … π, C‐Cl … π and π … π intermolecular interactions. The computational studies like the optimization energy and root means square deviation compare with single crystal structure, frontier molecular orbital (Homo‐Lumo energy) and binding energy of the Co‐SCP has been carried out using DFT/B3LYP level of theory in gaseous phase. Hirshfeld surfaces and the 2D‐fingerprint analysis are performed to study the nature of interactions and their measurable contributions towards crystal packing. The interaction of the complex with DNA is investigated using viscosity measurement and absorption titration studies. The result shows the complex bind to DNA with intercalative mode with high DNA‐binding constant (K_b). Also, in vivo and in vitro cytotoxic studies are performed using S. pombe cells and brine shrimp lethality bioassay. DNA‐cleavage study shows better cleaving ability of the complex.     

Solvent-free silica gel mediated decarboxylation of C–O coupling products of β-diketones and β-oxo esters with malonyl peroxides

1. Download high-res image (154KB)
2. Download full-size image

     

Assembly of Tetrazolylfuroxan Organic Salts: Multipurpose Green Energetic Materials with High Enthalpies of Formation and Excellent Detonation Performance

A series of highly energetic organic salts comprising a tetrazolylfuroxan anion, explosophoric azido or azo functionalities, and nitrogen-rich cations were synthesized by simple, efficient, and scalable chemical routes. These energetic materials were fully characterized by IR and multinuclear NMR (¹H, ¹³C, ¹⁴N, ¹⁵N) spectroscopy, elemental analysis, and differential scanning calorimetry (DSC). Additionally, the structure of an energetic salt consisting of an azidotetrazolylfuroxan anion and a 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazolium cation was confirmed by single-crystal X-ray diffraction. The synthesized compounds exhibit good experimental densities (1.57–1.71 g cm⁻³), very high enthalpies of formation (818–1363 kJ mol⁻¹), and, as a result, excellent detonation performance (detonation velocities 7.54–8.26 kms⁻¹ and detonation pressures 23.4–29.3 GPa). Most of the synthesized energetic salts have moderate sensitivity toward impact and friction, which makes them promising candidates for a variety of energetic applications. At the same time, three compounds have impact sensitivity on the primary explosives level (1.5–2.7 J). These results along with high detonation parameters and high nitrogen contents (66.0–70.2 %) indicate that these three compounds may serve as potential environmentally friendly alternatives to lead-based primary explosives.     

Cyclometallated 1,2,3-triazol-5-ylidene iridium(III) complexes: synthesis,structure, and photoluminescence properties

1. Download high-res image (67KB)
2. Download full-size image