Conformational dynamics of photoexcited conjugated molecules

Time-dependent photoexcitation and optical spectroscopy of pi-conjugated molecules is described using a new method for the simulation of excited state molecular dynamics in extended molecular systems with sizes up to hundreds of atoms. Applications are made to poly(p-phenylene vinylene) oligomers. Our analysis shows self-trapping of excitations on about six repeat units in the course of photoexcitation relaxation, identifies specific slow (torsion) and fast (bond-stretch) nuclear motions strongly coupled to the electronic degrees of freedom, and predicts spectroscopic signatures of molecular conformations.     

Tracks of 18·56 MeV/u 40Ar ions in Lexan polycarbonate detector

Latent damage tracks of energetic⁴⁰Ar ions (18·56 MeV/u) have been recorded in Lexan polycarbonate detector. Bulk and track-etch parameters are evaluated under successive chemical etching. Our results show a linear correlation between the measured track-etch rate along the track and the corresponding total energy-loss rate and predict a threshold value of 5·0 MeV mg⁻¹ cm² for track registration. Maximum etchable track lengths of⁴⁰Ar ions as a function of energies have also been measured and compared with three different sets of theoretical ranges.     

Rain Rate Statistics and Fade Distribution of Millimeter Waves in Indian Continents

For any communication service operating in the Microwave/ Millimeter wave region, statistical information characterising the attenuation due to rain along satellite slant path would be required for the design of satellite communication links and for the broadcasting network above 20 Ghz. It is necessary to have a prior knowledge of the probability of exceeding different levels of rain attenuation in order to design appropriate fade margins into systems and establishing estimates of the year to year variability of rain fade margin for particular geographic regions of India so that the communication system reflects the extremes of these variabilities. Direct measurement of beacon signals from geostationary satellites have been a mean to determine the above information and experiments can be pursued with satellite such as INSAT. [1]Attenuatiuon of Millimeter Waves by rainfall restricts the path length of a communication system. A knowledge of the rain attenuation at such frequencies is therefore desirable in designing a reliable communication system. Signal level fading over line-of-sight links strongly depends on the hop length, frequency and climate. For short hops, the probability of occurance of deep fades becomes diminishingly small. However, since an extended hop length is possible for regions with little rain activity, clear weather fading can affect the link reliability in a similar way ti a rain.[2]     

Scattering parameters from an analysis of the hall electron mobility in Ga1−xAlxAs alloys

Hall mobilities in high purity epitaxial layers of n-type Ga_1?xA_xAs alloys with room-temperature electron concentrations in the range (5–10) × 10¹⁵ cm^?3 have been measured at 300 K for alloy compositions in the range 0? x ? 0.78. Models for the variation of various material parameters with composition are developed. The acoustic deformation potentials for the Π and X conduction band minima, the intervalley coupling constants for electron scattering among the X-X and L-X minima and the longitudinal optical phonon temperature for these scatterings and the polar optical scattering in the X minima have been determined from a theoretical fit to the experimental data. The electron mobilities in the Π, L and X minima are found to decrease with the composition in the range 0≦ x ? 0.45, show a minimum at x ? 0.50 and then increase again with composition. These mobility variations are reflected in the minimum in the Hall mobility at x ? 0.5 due to intense non-equivalent electron scattering involving the L and x minima. The minimum in the electron mobilities in the Π and X minima have been identified to occur mainly due to the space charge and intervalley scattering among the L and X minima, respectively. The number of equivalent x minima in Ga_1?x Al_x As alloys are estimated to be three and are, thus, situated at the zone edge.     

Synthesis and spectral studies of 2-mercapto-benzimidazole derivatives. II

This communication describes synthesis and spectral data of new 2-mercaptobenzimidazole derivatives.     

CoMFA and docking studies on glycogen phosphorylase a inhibitors as antidiabetic agents

Glycogen phosphorylase (GP(a)) is a specific target for the design of inhibitors and may prevent glycogenolysis under high glucose conditions in type II diabetes. The carboxamides first reported by Hoover D. J. et al. (J. Med. Chem. 1998, 41, 2934-2938) are one of the major classes of GP(a) inhibitors other than glucose derivatives. The recent, X-ray crystallographic analyses (Oikonomakos et al. Biochim. Biophys. Acta 2003, 1647, 325-332) have revealed a distinct mechanism of action for these inhibitors, which bind at a new allosteric site away from the inhibitory and catalytic sites. To elucidate the essential structural and physicochemical requirements responsible for binding to the GP(a) enzyme and to develop predictive models, CoMFA and docking studies have been carried out on a series of indole-2-carboxamide derivates. The CoMFA model developed using pharmacophoric alignments and hydrogen-bonding fields demonstrated high predictive ability against the training (r2 = 0.98, q2 = 0.68) and the test set (r2pred = 0.85). Further the superimposition of PLS coefficient contour maps from CoMFA with the GP(a) active site (PDB: 1lwo) has shown a high level of compatibility.