Azulenes and related substances—XII *1, , *2: A new azulene synthesis—guaiazulene and Se-Guaiazulene

The new method of azulene synthesis, described in the preceding communication, has been extended to the synthesis of guaiazulene and Se-guaiazulene.

Azulenes and related substances-XI. A new azulene synthesis-azulene, 1-methyl-2-methyl- and 1, 3-dimethylazulene

The polyphosphoric acid induced intramolecular acylation of lactones has been applied to the synthesis of the bicyclo [0,3,5] decane system, and the preparation of azulene, 1-methyl-, 2-methyl- and 1,3-dimethylazulene is reported.

Stability of CU(2)Ln(2)O(5) compounds - Comparison, assessment and systematics

Phase diagram studies show that at ambient pressure only one ternary oxide, Cu(2)Ln(2)O(5), is stable in the ternary systems Cu-Ln-O (Ln = Tb, Dy, Ho, Er, Tm, Yb, Lu) at high temperatures. The crystal structure of Cu(2)Ln(2)O(5) can be described as a zig-zag arrangement of one-dimensional Cu2O5 chains parallel to-the a-axis with Ln atoms occupying distorted octahedral sites between these chains. Four sets of emf measurements on Gibbs energy of formation of Cu(2)Ln(2)O(5) (Ln = Tb, Dy, Ho, Er, Tm, Yb, Lu; Y) from component binary oxides and one set of high-temperature solution calorimetric data on enthalpy of formation have been reported in the literature. Except for Cu2Y2O5, the measured values for the Gibbs energies of formation of all other Cu(2)Ln(2)O(5) compounds fall in a narrow band (+/-1 kJ mol(-1)) and indicate a regular increase in stability with decreasing ionic radius of the lanthanide ion. The values for the second law enthalpy of formation, derived from the temperature dependence of emf obtained in different studies, show larger differences, as high as 25 kJ mol(-1) for Cu2Tm2O5. Though associated with an uncertainty of +/-4 kJ mol(-1), the calorimetric measurements help to identify the best set of emf data. The trends in thermodynamic data correlate well with the global instability index (GII) based on the overall deviation from the valence sum rule. Low values for the index calculated from crystallographic information indicate higher stability. Higher values are indicative of the larger stress in the structure.

Thermodynamics of TmRhO3, Phase Equilibria, and Chemical Potentials in the System Tm-Rh-O

Phase equilibria in the system Tm-Rh-O at 1200 K is established by isothermal equilibration of selected compositions and phase identification after quenching to room temperature. Six intermetallic phases (Tm3Rh, Tm7Rh3, Tm5Rh3, Tm3Rh2, TmRh, TmRh2 +/-delta) and a ternary oxide TmRhO3 are identified. Based on experimentally determined phase relations, a solid-state electrochemical cell is devised to measure the standard free energy of formation of orthorhombic perovskite TmRhO3 from cubic Tm2O3 and beta-Rh2O3 in the temperature range from (900 to 1300) K. The results can be summarized as: Delta G(f,ox)(o) +/- 104/J.mol(-1) = -46474 + 3.925(T/K). Invoking the Neumann-Kopp rule, the standard enthalpy of formation of TmRhO3 from its constituent elements at 298.15 K is estimated as -1193.89 (+/- 2.86) kJ.mol(-1). The standard entropy of TmRhO3 at 298.15 K is evaluated as 103.8 (+/- 1.6) J.mol(-1).K-1. The oxygen potential-composition diagram and three-dimensional chemical potential diagram at 1200 K and temperature-composition diagrams at constant partial pressures of oxygen are computed from thermodynamic data. The compound TmRhO3 decomposes at 1688 (+/- 2) K in pure oxygen and at 1583 (+/- 2) K in air at standard pressure.

SuSeFLAV 1.2: Program for supersymmetric mass spectra with seesaw mechanism and rare lepton flavor violating decays

Accurate supersymmetric spectra are required to confront data from direct and indirect searches of supersymmetry. SuSeFLAV is a numerical tool capable of computing supersymmetric spectra precisely for various supersymmetric breaking scenarios applicable even in the presence of flavor violation. The program solves MSSM RGEs with complete 3 x 3 flavor mixing at 2-loop level and one loop finite threshold corrections to all MSSM parameters by incorporating radiative electroweak symmetry breaking conditions. The program also incorporates the Type-I seesaw mechanism with three massive right handed neutrinos at user defined mass scales and mixing. It also computes branching ratios of flavor violating processes such as l(j) -> l(i)gamma, l(j) -> 3 l(i), b -> s gamma and supersymmetric contributions to flavor conserving quantities such as (g(mu) - 2). A large choice of executables suitable for various operations of the program are provided. Program summary Program title: SuSeFLAV Catalogue identifier: AEOD_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEOD_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 76552 No. of bytes in distributed program, including test data, etc.: 582787 Distribution format: tar.gz Programming language: Fortran 95. Computer: Personal Computer, Work-Station. Operating system: Linux, Unix. Classification: 11.6. Nature of problem: Determination of masses and mixing of supersymmetric particles within the context of MSSM with conserved R-parity with and without the presence of Type-I seesaw. Inter-generational mixing is considered while calculating the mass spectrum. Supersymmetry breaking parameters are taken as inputs at a high scale specified by the mechanism of supersymmetry breaking. RG equations including full inter-generational mixing are then used to evolve these parameters up to the electroweak breaking scale. The low energy supersymmetric spectrum is calculated at the scale where successful radiative electroweak symmetry breaking occurs. At weak scale standard model fermion masses, gauge couplings are determined including the supersymmetric radiative corrections. Once the spectrum is computed, the program proceeds to various lepton flavor violating observables (e.g., BR(mu -> e gamma), BR(tau -> mu gamma) etc.) at the weak scale. Solution method: Two loop RGEs with full 3 x 3 flavor mixing for all supersymmetry breaking parameters are used to compute the low energy supersymmetric mass spectrum. An adaptive step size Runge-Kutta method is used to solve the RGEs numerically between the high scale and the electroweak breaking scale. Iterative procedure is employed to get the consistent radiative electroweak symmetry breaking condition. The masses of the supersymmetric particles are computed at 1-loop order. The third generation SM particles and the gauge couplings are evaluated at the 1-loop order including supersymmetric corrections. A further iteration of the full program is employed such that the SM masses and couplings are consistent with the supersymmetric particle spectrum. Additional comments: Several executables are presented for the user. Running time: 0.2 s on a Intel(R) Core(TM) i5 CPU 650 with 3.20 GHz. (c) 2012 Elsevier B.V. All rights reserved.

AIPE-active green phosphorescent iridium(III) complex impregnated test strips for the vapor-phase detection of 2,4,6-trinitrotoluene (TNT)

Detection of explosives, especially trinitrotoluene (TNT), is of utmost importance due to its highly explosive nature and environmental hazard. Therefore, detection of TNT has been a matter of great concern to the scientific community worldwide. Herein, a new aggregation-induced phosphorescent emission (AIPE)-active iridium(III) bis(2-(2,4-difluorophenyl)pyridinato-NC2') (2-(2-pyridyl)benzimidazolato-N,N') complex FIrPyBiz] has been developed and serves as a molecular probe for the detection of TNT in the vapor phase, solid phase, and aqueous media. In addition, phosphorescent test strips have been constructed by impregnating Whatman filter paper with aggregates of FIrPyBiz for trace detection of TNT in contact mode, with detection limits in nanograms, by taking advantage of the excited state interaction of AIPE-active phosphorescent iridium(III) complex with that of TNT and the associated photophysical properties.

Novel 2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one oxime esters: synthesis and a new insight into their antioxidant and antimicrobial potential

A simple and efficient protocol for the synthesis of novel 2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one oxime esters 4(a-q) is described. Initially, p-anisaldehyde 1 was condensed (Mannich reaction) with acetone and ammonium acetate trihydrate afforded 2,6-bis(4-methoxyphenyl)piperidin-4-one 2. Then, methylation followed by oximation with hydroxylamine hydrochloride (NH(2)OHa (TM) HCl) furnished a key scaffold 4. Further, to explore the enhanced biological properties of the piperidin-4-one core i.e. the key scaffold 4 was conjugated with substituted benzoyl chlorides in the presence of anhydrous K2CO3 as base to obtain novel 2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one oxime esters 4(a-q) in excellent yields. The newly synthesized compounds were characterized by elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectroscopic techniques, and screened for their in vitro antioxidant and antimicrobial activities. Most of the compounds exerted positive efficacy towards the biological assays performed. Among the synthesized analogues, compounds 4l and 4m exhibited promising antioxidant activity and on the other hand compounds 4b and 4d manifested persuasive antibacterial activity, whereas compound 4b displayed stupendous antifungal activity against A. flavus strain.