Two water-soluble N-containing additives without sulfur and phosphorus, hexanamide with tetraethylenepentamine (EEHA) benzotriazole amide diethylenetriamine (BTAA), were synthesized used as in the oil-in-water emulsion to investigate effect of amino ring on tribological properties emulsion. The results showed that EEHA/BTAA exhibited wear resistance under all tested conditions. This may be attr...

In the title compound, C12H9ClN2S, the imidazo[2,1-b]thia-zole fragment is planar (r.m.s. deviation = 0.003 Å), and the benzene ring is twisted slightly [by 5.65 (6)°] relative to this moiety. In the crystal, mol-ecules are linked by π-π stacking inter-actions into columns along [010]. The mol-ecules within the columns are arranged alternatively by their planar rotation of 180°. Thus, in the co...

In the title compound, C(16)H(10)Cl(2)F(3)N(3)S, the dihedral angle between the quinoline and thio-phene ring systems is 4.94 (10)°. The NH group of the hydrazone moiety does not form a hydrogen bond, due to a steric crowding. In the crystal, the thio-phene ring takes part in weak π-π stacking inter-actions with the pyridine ring [centroid-to-centroid separation = 3.7553 (19) Å and inter-planar...

The title compound, [Cu(C5H3N6)2(H2O)2]·2C5H3N3, is a 1:2 co-crystal between the mononuclear complex di-aqua-bis-[5-(pyrazin-2-yl)tetra-zolato]copper(II) and the reagent pyrazine-2-carbo-nitrile which was used in the synthesis. The Cu(II) atom is located on an inversion centre and has a distorted octa-hedral [4 + 2]-coordination environment formed by four N atoms of two chelating bidentate 5-(p...

In the title compound, C(6)H(3)F(3), weak electrostatic and dispersive forces between C(δ+)-F(δ-) and H(δ+)-C(δ-) groups are at the borderline of the hydrogen-bond phenomenon and are poorly directional and further deformed in the presence of π-π stacking inter-actions. The mol-ecule lies on a twofold rotation axis. In the crystal structure, one-dimensional tapes are formed via two anti-dromic C...

We report here a study into what causes the dramatic differences between OPBE and PBE for reaction barriers, spin-state energies, hydrogen-bonding and π − π stacking energies. It is achieved by the implementation of a new functional that switches smoothly from OPBE to PBE at a predefined point P of the reduced density gradient s. By letting the point P run as function of the reduced density gra...

We used AFM to investigate the interaction of polyelectrolytes such as ssDNA and dsDNA molecules with graphene as a substrate. Graphene is an appropriate substrate due to its planarity, relatively large surfaces that are detectable via an optical microscope, and straightforward identification of the number of layers. We observe that in the absence of the screening ions deposited ssDNA will bind...