Spectral,Optical and Mechanical studies on pure and thiourea doped ammonium di-hydrogen phosphate NLO single crystals

Pure and thiourea substituted single crystals of ammonium di-hydrogen phosphate have been grown from aqueous solution by isothermal solvent evaporation technique. Doped crystal exhibits prominent changes in physical and chemical properties. Single crystal XRD analyses of the samples are carried out and the results are compared. FTIR and UV–vis–NIR spectral analyses have been employed to identify the presence of various functional groups and the UV cut-off range in the grown crystals. Density measurements have been made and Photoconductivity studies revealed the negative photo conducting nature. Hardness measurement shows that the mechanical strength of the doped crystal is high when compared to pure ammonium di-hydrogen phosphate. The dielectric response of the samples has been studied in the frequency range 100 Hz–5 MHz at room temperature and the results are discussed.     

An Efficient Process for the Synthesis of Renin Inhibitor,ABT-517

An efficient process for the preparation of renin inhibitor, ABT-517 is described. The process avoids solvent extractions or chromatographic purifications and is used on multi-kilogram scale.     

VinaMPI: Facilitating multiple receptor high‐throughput virtual docking on high‐performance computers

The program VinaMPI has been developed to enable massively large virtual drug screens on leadership‐class computing resources, using a large number of cores to decrease the time‐to‐completion of the screen. VinaMPI is a massively parallel Message Passing Interface (MPI) program based on the multithreaded virtual docking program AutodockVina, and is used to distribute tasks while multithreading is used to speed‐up individual docking tasks. VinaMPI uses a distribution scheme in which tasks are evenly distributed to the workers based on the complexity of each task, as defined by the number of rotatable bonds in each chemical compound investigated. VinaMPI efficiently handles multiple proteins in a ligand screen, allowing for high‐throughput inverse docking that presents new opportunities for improving the efficiency of the drug discovery pipeline. VinaMPI successfully ran on 84,672 cores with a continual decrease in job completion time with increasing core count. The ratio of the number of tasks in a screening to the number of workers should be at least around 100 in order to have a good load balance and an optimal job completion time. The code is freely available and downloadable. Instructions for downloading and using the code are provided in the Supporting Information. © 2013 Wiley Periodicals, Inc.     

New series of acridines and phenanthrolines: synthesis and characterization

New series of acridines and phenanthrolines have been prepared from β-chlorovinyl aldehydes and various aniline derivatives allowing the installation of valuable substituents, such as ketone, nitro or amino groups at the heterocyclic core. X-ray analyses confirmed the structures of acridines and phenanthrolines as well as the presence of partially hydrogenated rings and their crucial impact on the overall shape of the acridine-based architectures. ¹H NMR revealed the helical behaviour of several acridine motives. Comparison of UV data between architectures and influence of number of partially hydrogenated rings is also described.     

Supramolecular Complexes of Multivalent Cholesterol‐Containing Polymers to Solubilize Carbon Nanotubes in Apolar Organic Solvents

Copolymers of 2‐ethylhexyl acrylate (EHA) and cholesteryloxycarbonyl‐2‐hydroxymethacrylate (CEM) were prepared by reversible addition–fragmentation chain‐transfer (RAFT) polymerization. Supramolecular complexes of these copolymers with carbon nanotubes (CNTs) were soluble in THF, toluene, and isooctane. The colloidal solutions remained stable for months without aggregation. The rationale for the choice of CEM was based on the high adsorption energy of cholesterol on the CNT surface, as computed by DFT calculations. Adsorption isotherms were experimentally measured for copolymers of various architectures (statistical, diblock, and star copolymers), thereby demonstrating that 2–5 cholesterol groups were adsorbed per polymer chain. Once the supramolecular complex had dried, the CNTs could be easily resolubilized in isooctane without the need for high‐power sonication and in the absence of added polymer. Analysis by atomic force microscopy (AFM), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) indicated that the CNTs were devoid of bundles. The supramolecular complexes could also be employed in an inverse emulsion polymerization of 2‐hydroxyethylmethacrylate (HEMA) in isooctane and dodecane, thereby leading to the formation of a continuous polymeric sheath around the CNTs. Thus, this technique leads to the formation of very stable dispersions in non‐polar organic solvents, without altering the fundamental properties of the CNTs.     

Synthesis,Aromaticity, and Application of peri-Pentacenopentacene: Localized Representation of Benzenoid Aromatic Compounds

We report the synthesis and optoelectronic properties of TIPS-peri-pentacenopentacene ( TIPS-PPP ), a vertical extension of TIPS-pentacene ( TIPS-PEN ) and a low-band-gap material with remarkable stability. We found the synthetic conditions to avoid the competition between 1,2- and 1,4-addition of lithium acetylide on the large aromatic dione. The high stability of TIPS-PPP is due to the peri-fusion which increases the aromaticity by generating two localized aromatic sextets that are flanked with 2 diene fragments, similar to two fused-anthracenes. Like TIPS-PEN , TIPS-PPP shows the archetypal 2D brickwall motif in crystals with a larger transfer integral and smaller reorganization energy. The high mobility of up to 1 cm² V^?1 s^?1 was obtained in an organic field-effect transistor fabricated by a wet process. Also, TIPS-PPP was used as a near-infrared (NIR) emitter for NIR organic-light-emitting-diode devices resulting in a high external quantum efficiency at 800 nm.     

N-Terminal Selective C−H Azidation of Proline-Containing Peptides: a Platform for Late-Stage Diversification

A methodology for the C−H azidation of N-terminal proline-containing peptides was developed employing only commercially available reagents. Peptides bearing a broad range of functionalities and containing up to 6 amino acids were selectively azidated at the carbamate-protected N-terminal residue in presence of the numerous other functional groups present on the molecules. Post-functionalizations of the obtained aminal compounds were achieved: cycloaddition reactions or C−C bond formations via a sequence of imine formation/nucleophilic addition were performed, offering an easy access to diversified peptides.