AMINO DERIVATIVES OF FURAZAN ARE WIDELY USED AS BUILDING BLOCKS IN FINE ORGANIC SYNTHESES [1- 2]. ON THE OTHER HAND, THESE COMPOUNDS MAY ALSO BE CONSIDERED AS PROMISING HIGH-ENERGY COMPONENTS IN EXPLOSIVE AND PROPELLANT FORMULATIONS. AMINOFURAZANS WERE THE OBJECTS OF DIFFERENT...

THE N, N’-1, 2-CYCLOHEXYLENEBIS (2-HYDROXYACETOPHENONYLIDENEIMINE) LIGAND, H2L, WAS SYNTHESIZED BY CONDENSING 1, 2-DIAMINOCYCLOHEXANE WITH 2-HYDROXYACETOPHENONE IN ETHANOL AS SOLVENT...

A NICKLE (II) COMPLEX USING A SALEN-TYPE LIGAND, N, N ' -ETHYLENE BIS (4-HYDROXYSALICYLIDENEIM-INE), ABBREVIATED WITH H2L, HAS BEEN SYNTHESIZED AND CHARACTERIZED BY SPECTROSCOPIC TECHNIQUES (UV–VIS AND FTIR), TGA, CHN ANALYSIS, MOLAR CONDUCTANCE, AND CONFIRMED WITH DENSITY FUNCTIONAL THEORY (DFT) calculations USING THE ADF 2009.01 PACKAGE. ELECTRONIC SPECTRUM OF THE NI (II) COMPLEX IS DOMINATED BY CHARGE TRANSFER AND INTRALIGAND BANDS AT L<436 NM. DFT calculations SHOWED THAT THE HOMO WITH -4.824 EV ENERGY IS METAL-DOMINATED, WITH THE H ®L+1 (85%) TRANSFER...

GRAPHENE IS UNARGUABLY ONE OF THE MOST IMPORTANT AND EXCITING MATERIALS OF MODERN TIME. INSPIRED BY ITS SIGNIFICANT PROPERTIES, MANY RESEARCHERS HAVE WIDELY STUDIED GRAPHENE RELATED MATERIALS BOTH EXPERIMENTAL AND THEORETICAL METHODS. POROUS GRAPHENE IS A GROUP OF GRAPHENE RELATED MATERIALS WITH NANOPORES IN THE PLANE...

COBALT BASED AMORPHOUS ALLOYS, IN PARTICULAR COFEBSI, HAVE BEEN WIDELY USED TO STUDY THE RESPONSE OF ACIMPEDANCE TO THE EXTERNAL DC MAGNETIC FIELD, I.E., THE SO CALLED GIANT MAGNETO IMPEDANCE (GMI) EFFECT. THE UTILITY OF COFEBSI IN DIFFERENT APPLICATIONS SUCH AS FIELD-SENSITIVE SENSORS IS KNOWN AND PRACTICED. DESPITE THE WEALTH OF EXPERIMENTAL STUDIES ON GMI PROPERTIES OF COFEBSI ALLOYS, NO COMPUTATIONAL APPROACH HAS YET ADDRESSED ELECTRONIC AND MAGNETIC PROPERTIES OF THESE SYSTEMS AT NANOSCALE. IN THIS STUDY, WE HAVE COMPUTED ELECTRONIC AND MAGNETIC PROPERTIES OF AMORPHOUS COFEBSI ALLOY USING A COMBINED MOLECULAR DYNAMICS (MD) AND DENSITY FUNCTIONAL THEORY (DFT) APPROACHES. MD IS USED TO PROVIDE A PHYSICALLY REALISTIC SAMPLING OF DIFFERENT ATOMIC CONFIGURATIONS WHILE THE PROPERTIES SUCH AS DIPOLE MOMENTS AND MAGNETIC SUSCEPTIBILITIES ARE COMPUTED USING DFT. OUR STUDY SHOWS A WIDE SPECTRUM OF ELECTRONIC AS WELL AS MAGNETIC PROPERTIES FOR NANOCLUSTERS OF DIFFERENT SIZES WHICH COULD AIM FUTURE EXPERIMENTAL STUDIES FOR RATIONAL DESIGN OF CO-BASED FERROMAGNETIC ALLOYS.

PHOSPHORIC TRIAMIDE, DFT calculations, SOLVENT EFFECT, PCM INTRODUCTION NOWADAYS, RESEARCH ON COORDINATION CHEMISTRY OF PHOSPHORAMIDE LIGANDS HAS ATTRACTED MUCH ATTENTION THAT IS OWING TO THE VALUABLE APPLICATIONS OF THE PHOSPHORAMIDE COMPOUNDS AS ANTI-HIV [1], ANTI-HCV [2], ANTIBACTERIAL [3], ANTITUMOR AND ANTICANCER ACTIVITIES [4] ENZYME INHIBITORS [5] AND CATALYSTS IN CHEMICAL REACTIONS [6].COMPUTATIONAL DETAILS THE STRUCTURE OF A NEW PHOSPHORIC TRIAMIDE WITH FORMUAL 4-CH3-C6H4S (O) 2NHP (O) (NHCH2C4H5) 2WAS OPTIMIZED IN BOTH GAS PHASE AND IN ETHANOL SOLUTION USING GAUSSIAN 98 PROGRAM [7] AT DFT (B3LYP) LEVEL OF THEORY WITH STANDARD 6-31+G** BASIS SET. THE POLARIZED CONTINUUM MODEL (PCM) calculations WERE DONE TO MINIMIZE THE STRUCTURE IN SOLUTION STATE.

INTRODUCTION: FULLERENES, THE OTHER OF ARTIFICIAL FORMS OF THE ELEMENT CARBON. FULLERENES WORDS, THE WHOLE SET OF HOLLOW CARBON MOLECULES THAT HAVE STRUCTURES WITH PENTAGONS AND HEXAGONS, ARE INCLUDED. FULLERENES THEIR TYPES ARE NUMEROUS, AND CAN SPHERE, ELLIPTICAL, ORIS CYLINDRICAL. FULLERENES HAVE MANY APPLICATIONS IN MEDICAL NANOTECHNOLOGY; AS DEFINED IN THE FIELD OF ANTIBIOTICS TO FIGHT DRUG-RESISTANT BACTERIA AND EVEN CANCER CELLS USED, WERE STUDIED.

THE GLYCOLURILS HAVE BEEN RECEIVED A GREAT DEAL OF ATTENTION DUE TO THEIR PRACTICAL APPLICATIONS, SUCH AS FERTILIZERS, POLYMER CROSSLINKING, EXPLOSIVES, STABILIZERS OF ORGANIC COMPOUNDS AGAINST PHOTODEGRADATION, COMBINATORIAL CHEMISTRY, RADIOIODINATION AGENTS FOR BIOMOLECULES, PSYCHOTROPIC AGENTS, CATALYSTS, BLEACHING ACTIVATORS, AND THEY HAVE ALSO BEEN APPLIED FOR THE MONOMER IN SUPRAMOLECULAR CHEMISTRY [13]. ...

NANOPARTICLES OCCUPY A UNIQUE POSITION IN DRUG DELIVERY TECHNOLOGY DUE TO THEIR ATTRACTIVE PROPERTIES. IN RECENT YEARS DELIVERY OF DRUGS INTO CELLS THROUGH FULLERENES AS CARRIERS HAS ATTAINED INCREASING ATTENTION [1-3]. THE GAUSSIAN SOFTWARE IN LINUX MEDIA AT DFT (B3LYP) LEVEL OF THEORY WITH 6-31G(D) STANDARD BASIS SET WAS USED TO PREDICT THE ADSORPTION OF PHOSPHOR AMIDES [NH(CH2)3O]P(O)[N(CH2)2X]2, WHERE X = CL (1) AND BR (2) ON THE FULLERENE C60 SURFACE. THE BINDING ENERGIES (DEBINDING) WERE CORRECTED FOR DISPERSION AND COURTERPOISE ENERGIES (GCP-D3). RESULTS REVEALED THAT THE GCP-D3-DEBINDING OF COMPOUND 1 (-2677.696 KCAL/MOL) IS MORE NEGATIVE THAN THAT OF COMPOUND 2 (-2641.863 KCAL/MOL). THE GCP-D3-DEBINDING OF COMPLEXES 1-C60 AND 2- C60 WERE MEASURED EQUAL TO -9.5080 AND -9.5504 KCAL/MOL, RESPECTIVELY, INDICATING A MORE STABLE FORM FOR 2-C60. THE DIPOLE MOMENTS OF 1 (5.2360 DEBYE) AND 2 (5.1332 DEBYE) ARE GREATER THAN THOSE OF 1-C60 (4.2774 DEBYE) AND 2-C60 (3.8562) OWING TO THE ADSORPTION OF POLAR PHOSPHOR AMIDE ON NON-POLAR C60 (0.0003 DEBYE). THE QTAIM ANALYSIS WAS PERFORMED AND REVEALED ELECTROSTATIC NATURE OF THE INTERACTION BETWEEN C60 CARBON ATOM AND THE OXYGEN ATOMS OF PHOSPHOR AMIDES.