The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

The ligand 2-Hydroxy-N-pyridin-2-ylmethyl-acetamide(L) has been prepared from reaction of 2-(aminomethyl)pyridin with chloroacetic acid (1:1).It has been characterized by elemental analysis (C,H,N) ,'H, 13 C-NMR, IR and electronic spectra. The complexes of divalent (Co,Ni,Cu,Zn,Cd and Hg) ions and trivalent(Cr) ion have been synthesized and characterized by IR, electronic spectra, molar conductivity, atomic absorption and molar ratio (Ni 2+) complex. The analytical studies for the complexes show; octahedral for (Cr 3+),square planar for (Cu 2+) and (Co,Ni Zn, Cd and Hg) tetrahedral geometries. The study of biological activity of the ligand (L) and its complexes (Co,Ni,Cu,Cd,Hg) in two deferent concentration (1and5) mg/ml showed various acti

    The symmetrical N,N‾-Bis-(4-methyl phenyl) pyromellitamic diacid  (I) was synthesized from the reaction of toludine with pyromellitic dianhydride in dry acetone. Esterification of amic acid (I) with dimethyl sulphate in basic medium using acetone as a solvent give symmetrical N,N‾-bis-( 4- methyl phenyl ) pyromellitam diacetate (II).  The condensation of new ester with hydrazine hydrate in ethanol  leads to the formation symmetrical N,N‾-bis- (4-methyl phenyl) pyromellitamic hydrazide (III). New symmetrical 1,3-oxazepine derivatives (V)a-e  can be synthesized  from the reaction of the new synthesized Schiff bases (III)a-e (which are synthesized from the reaction new hydrazide

Suppose that  is a finite group and  is a non-empty subset of  such that  and . Suppose that  is the Cayley graph whose vertices are all elements of  and two vertices  and  are adjacent if and only if . In this paper, we introduce the generalized Cayley graph denoted by  that  is a graph with vertex set consists of all column matrices  which all components are in  and two vertices  and  are adjacent if and only if , where  is a column matrix that each entry is the inverse of similar entry of  and  is  matrix with all entries in  ,  is the transpose of  and . In this paper, we clarify some basic properties of the new graph and assign the structure of  when  is complete graph , complete bipartite graph  and complete

In this study, new derivatives of 3-C-spiro ring nucleoside analogues were synthesized. The structures of these derivatives were characterized by infrared spectroscopy,1HNMR (some of them) and elemental analysis. The nucleoside derivatives were tested for inhibition of E-coli and were all found to be active.

Excess molar volumes of five ternary mixtures of 2- methoxy ethanol(1) +butyl acetate(2)+benzene(3), +toluene(3), +chlorobenzene(3), +bromobenzene(3), and +nitrobenzene(3) have been measured at 303.15K. The excess molar volume exhibited positive deviation over the entire range of composition in the systems 2-methoxy ethanol(1)+ butyl acetate(2)+ benzene(3),+toluene(3) and sigmoid behavior in the case of the remaining systems. Flory's statistical theory have been extended to predict the excess molar volumes of the five ternary mixtures at 303.15 k over a wide range of composition . An excellent agreement has been found between the experimental and theoretical excess molar volumes , both in magnitude and sign .

Rheological instrument is one of the basic analytical measurements for diagnosing the properties of polymers fluids to be used in any industry. In this research polycarbonate was chosen because of its importance in many areas and possesses several distinct properties.
Two kinds of rheometers devices were used at different range of temperatures from 220 ˚C-300 ˚C to characterize the rheological technique of melted polycarbonate (Makrolon 2805) by a combination of different investigating techniques. We compared the results of the linear (oscillatory) method with the non-linear (steady-state) method; the former method provided the storage and the loss modulus of melted polycarbonate, and presented the Cox-Merz model as well. One of the

In this study, multi-objective optimization of nanofluid aluminum oxide in a mixture of water and ethylene glycol (40:60) is studied. In order to reduce viscosity and increase thermal conductivity of nanofluids, NSGA-II algorithm is used to alter the temperature and volume fraction of nanoparticles. Neural network modeling of experimental data is used to obtain the values of viscosity and thermal conductivity on temperature and volume fraction of nanoparticles. In order to evaluate the optimization objective functions, neural network optimization is connected to NSGA-II algorithm and at any time assessment of the fitness function, the neural network model is called. Finally, Pareto Front and the corresponding optimum points are provided and

The efficiency evaluation of the railway lines performance is done through a set of indicators and criteria, the most important are transport density, the productivity of enrollee, passenger vehicle production, the productivity of freight wagon, and the productivity of locomotives. This study includes an attempt to calculate the most important of these indicators which transport density index from productivity during the four indicators, using artificial neural network technology. Two neural networks software are used in this study, (Simulnet) and (Neuframe), the results of second program has been adopted. Training results and test to the neural network data used in the study, which are obtained from the international in