A comparative semi-empirical study of the effect of ring ortho-substitution on the conformation of diphenylamine

An extensive theoretical study of the structural and energy properties of diphenylamine (DPA) and derivatives was carried out. The effect of ring substitution on geometrical parameters, inversion barriers and ionisation potentials was investigated for rings containing methyl, methoxy and chloro groups. The dihedral angles between phenyl rings and pyramidality of the nitrogen atom were also studied. Results were compared to the optimised geometry of the unsubstituted DPA. Calculations were carried out using the AM1 semi-empirical method.     

Non‐mutagenic organic pigment intermediates. I. 3,3′‐Dipropoxybenzidine

Crystals of the title compound, C₁₈H₂₄N₂O₂, were grown from ethanol by slow evaporation and the structure has been determined. The mol­ecule resides on a crystallographic inversion center and the bi­phenyl moiety is essentially planar. The structure forms an infinite two‐dimensional array of N—H⋯π(arene) interactions parallel to the (101) direction.     

Synthesis of and structure–property relationships in zinc complexes of bis‐metaphenylene semiquinone biradical species

The design of novel, functionalized bis‐metaphenylene semiquinone (SQ) ligands and their corresponding metal complexes which combine conformational flexibility and electron‐withdrawing, electron‐donating, and conjugating substituents enable investigation of multiple structure–property relationships. Along these lines, we report the synthesis of three new bis(Zn^II(SQ)Tp^Cum,Me) complexes containing the bis‐metaphenylene coupling fragment. Using electron paramagnetic resonance spectroscopy, ab initio computations and superconducting quantum interference device magnetometry, we show how spin‐density is affected by the bis‐metaphenylene system substituents. Copyright © 2011 John Wiley & Sons, Ltd.     

Flow equivalence of sofic shifts

We classify certain sofic shifts (the irreducible Point Extension Type, or PET, sofic shifts) up to flow equivalence, using invariants of the canonical Fischer cover. There are two main ingredients.

1. (1)
   An extension theorem, for extending flow equivalences of subshifts to flow equivalent irreducible shifts of finite type which contain them.
    
2. (2)
   The classification of certain constant to one maps from SFTs via algebraic invariants of associated G-SFTs.
    

     

Particle-species dependent modification of jet-induced correlations in Au+Au collisions at sqrt[s_{NN}]=200 GeV

Measurements in Au+Au collisions at sqrt[s_{NN}]=200 GeV of jet correlations for a trigger hadron at intermediate transverse momentum (p_{T,trig}) with associated mesons or baryons at lower p_{T,assoc} indicate strong modification of the away-side jet. The ratio of jet-associated baryons to mesons increases with centrality and p_{T,assoc}. For the most central collisions, the ratio is similar to that for inclusive measurements. This trend is incompatible with in-vacuum fragmentation but could be due to jetlike contributions from correlated soft partons, which recombine upon hadronization.     

Kl3 semileptonic form factor from (2+1)-flavor lattice QCD

We present the first results for the K13 form factor from simulations with 2+1 flavors of dynamical domain wall quarks. Combining our result, namely, f+(0)=0.964(5) with the latest experimental results for Kl3 decays leads to |V us|=0.2249(14), reducing the uncertaintity in this important parameter. For the O(p6) term in the chiral expansion we obtain Delta f=-0.013(5).     

Elliptic flow for phi mesons and (anti)deuterons in Au+Au collisions at square root of sNN=200 GeV

Differential elliptic flow (v(2)) for phi mesons and (anti)deuterons (d)d is measured for Au+Au collisions at square root of sNN=200 GeV. The v(2) for phi mesons follows the trend of lighter pi+/- and K+/- mesons, suggesting that ordinary hadrons interacting with standard hadronic cross sections are not the primary driver for elliptic flow development. The v(2) values for (d)d suggest that elliptic flow is additive for composite particles. This further validation of the universal scaling of v(2) per constituent quark for baryons and mesons suggests that partonic collectivity dominates the transverse expansion dynamics.     

The effect of heating on polyaniline powders studied by real-time synchrotron radiation diffraction,mass spectrometry and thermal analysis

The effect of heating on four chemically synthesized polyanilines, three of which were doped by HCI, H₂SO₄, HCIO₄, and one sample which was dedoped, was investigated. The structural variations during thermal decomposition were studied by real-time synchrotron radiation diffractometry and correlated with mass spectrometry (MS), thermal gravimetry (TG), and differential thermal analysis (DTA). These macroscopic and microscopic techniques were combined in order to shed more light on the role played by the water and the counteranion molecules on the structure of doped polyaniline. Evidence for two H₂O fractions was found for HCI-doped polyaniline. Chain degradation was observed for HCIO₄ and H₂SO₄-doped polyaniline. The results indicate that intermediate sulphonation of polymer chains occurs in the latter case.