Intermolecular-Interaction and Mechanical Properties of MNs-Plasticizer Modified 2,4,6-Trinitrotoluene/1,3,5-Trinitrohexahydro-1,3,5-Triazine Molten-Energetic-Composite(MEC)

Intermolecular interaction of mononitrotoluenes (MNs) plasticizer with 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitrohexahydro-1,3,5-triazine (RDX) was experimentally and theoretically investigated. The basis set superposition error (BSSE) and interaction energy of TNT, RDX and plasticizers were computed at MP2/6-311++G** levels. Compared with the weak Einterbetween RDX and TNT (−1.586 kJ/mol), Einterbetween the o-nitrotoluene and TNT and RDX can increase to −131.557 kJ/mol and −48.487 kJ/mol, indicating there is strong intermolecular-interaction. SEM imagines also show that mononitrotoluene could form layered deposits in TNT and closely surround RDX crystalline. MD simulation results indicate that tensile modulus of (100) TNT and (100) RDX increases when introducing mononitrotoluene plasticizers separately, which agree with the experimental phenomenon of Brazilian disk test.

Functionalized aminocarboxylate moieties as linkers for coordination polymers: influence of the substituents in the dimensionality of the final structure

The OH group in the ring hampers the generation of CPs due to the formation of strong intermolecular interaction motifs.

Direct Heteroarylation Polymerization of Low Bandgap Thiophene-Based Conjugated Polymers

ABSTRACTDirect heteroarylation polymerization was employed to synthesize a novel low bandgap polymer, used as a p-type material of polymer photovoltaic cells. To achieve low bandgap of conjugated polymers, electron donor-acceptor (D-A) alternating strategy was used. The electron-donating 3-alkylthiophene and electron-withdrawing cyanothiophene were coupled to be polymerized via direct heteroarylation polymerization. The cyano moiety of the polymer backbone allowed a strong intermolecular interaction between neighboring chains and improved the structural perfection of the crystal structure on the substrate. The solar cell devices of ITO/PEDOT:PSS/P3HT:PCBM/LiF/Al were fabricated on ITO-coated glass substrate.

An NC-AFM and KPFM study of the adsorption of a triphenylene derivative on KBr(001)

The adsorption on KBr(001) of a specially designed molecule, consisting of a flat aromatic triphenylene core equipped with six flexible propyl chains ending with polar cyano groups, is investigated by using atomic force microscopy in the noncontact mode (NC-AFM) coupled to Kelvin probe force microscopy (KPFM) in ultrahigh vacuum at room temperature. Two types of monolayers are identified, one in which the molecules lie flat on the surface (MLh) and another in which they stand approximately upright (MLv). The Kelvin voltage on these two structures is negatively shifted relative to that of the clean KBr surface, revealing the presence of surface dipoles with a component pointing along the normal to the surface. These findings are interpreted with the help of numerical simulations. It is shown that the surface–molecule interaction is dominated by the electrostatic interaction of the cyano groups with the K+ ions of the substrate. The molecule is strongly adsorbed in the MLh structure with an adsorption energy of 1.8 eV. In the MLv layer, the molecules form π-stacked rows aligned along the polar directions of the KBr surface. In these rows, the molecules are less strongly bound to the substrate, but the structure is stabilized by the strong intermolecular interaction due to π-stacking.

Crystal structure of Tris(N,N-dibutyldithiocarbamato)iron(III) benzene solvate

The crystal structure of the title compound, [Fe(CS2NBu2)3],C6H6, has been determined at 295 K from diffractometer data and refined by least squares to a residual of 0.071 for 3077 'observed' reflections. Crystals are orthorhombic, Pncn, a = 23.660(9), b = 17.331(7), c = 10.349(9) �. Unlike the unsolvated derivative, the present compound has a magnetic moment of 3.6 B.M. at 295 K. Its molecular symmetry is 2, (FeS) being 2.34, �. The role of the benzene solvent, at a lattice site, is not indicative of any strong intermolecular interaction.