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Volume 6, No. 2, June 2011, Rajab 1432 H 

Articles

 

 

Hydrogen-Bonded Phosphorous Acids. Synthesis and Structure of Imidazolium-Containing Salts of Hydrogenphosphonate and Phenylphosphonate

 

 

Qutaiba Abu-Salem*, Kamal Sweidan, Eyad Mallah, Rajendra Joshi, Mohammad S. Mubarak, Manfred Steinmann and Wolfgang Voelter

JJC, 2011, 6(2), 113-121

Synthesis of Bicyclo[2.2.2]octenols via Ni(0)-Catalyzed Alkylative Cyclization of Multi-functional Aldehydes

 

 

Ahmad Samih ElDouhaibi* and John Montgomery

JJC, 2011, 6(2), 123-138

Dimeric and Tetrameric N…H, C…N and N…N Interactions Exist in the Crystal Structure of 8,16-Dimethyl-6,7,14,15-tetrahydro-7,15-methanocycloocta[1,2-b:5,6-b’]diquinoline

Substituted Diquinoline 3 was synthesized by means of Friedländer condensation. Series of crystallization experiments were performed and solvent free crystals of diquinoline 3 of X-ray quality were obtained from methanol. Compound 3 crystallized in the centrosymmetric space group P4(2)/n of the tetragonal system with unit cell parameters of: a = 11.5536(7) Å, b = 11.5536(7) Å, c = 13.1057(16) Å, with α = 90o, β = 90o, and γ = 90o. Centrosymmetric tetramer as well as other different supramolecular motifs were observed and analysed in terms of supramolecular chemistry and crystal engineering. The observed non-covalent intermolecular interactions were compared to those reported previously for 6 and 7.

Synthetic route for diquinoline 3 through Friedländer condensation reaction

 

Solhe F. Alshahateet*, Nawash M. Alghezawi, Roger Bishop

JJC, 2011, 6(2), 139-151

Theoretical and Synthetic Approach Towards the Biology of some Novel Monobactam Induced Sulphonamides: Assessing Biology through Coupling of Active Ingredients

 

Parvez S Ali*, Jyotsna S Meshram, Ravishankar D. Raut

JJC, 2011, 6(2), 153-164

Reaction Paths and Transition States of C-H Bond Rupture in Aromatics; Benzene and Toluene Molecules

Applying the Density Functional Theory (DFT) method the C-H bond rupture reaction path is calculated for benzene and toluene reactions. It is found that, for benzene the molecule maintains its (C2v) coplanar property along the reaction path. The values for the activation and reaction energies are 169.456 kcal/mol and 118.346 kcal/mol respectively. As for toluene different reaction mechanisms are calculated. The reaction proceeds coplanarly for the Hmeta and Hpara atoms only. For the ortho-H atom a participation of a CH3 H atom is predicted to yield a H2  molecule in a concerted reaction manner. The reaction for a CH3 bond rupture proceeds in a non-coplanar manner yielding the benzyl radical as end product. For all considered reactions the geometry and energy of the transition states are obtained.

      

                              Transition state (a)                          End product (b)

 

 

Muthana Shanshal* and Mustafa M. Muala

JJC, 2011, 6(2), 165-173

The Correlation between Calculated Electrostatic Potential and Crystal Structures; Theoretical Study and the Crystal Structure of 3-Bromopyridinium Aquatrichlorocuprate(II)

The calculated electrostatic potential of 3BP+ cation and [Cu(H2O)Cl3]- anion was used to describe cation-anion, inter-anions and inter-cations interactions and the relative strength of the N-H×××Cl and C-Br×××Cl interactions. Moreover, the electrostatic potential model was found to be efficient in describing the arrangement of [Cu(H2O)Cl3]- anions inside the crystalline lattice in all crystal structures published in Cambridge Structural Data Base (CSD).

 

Firas F. Awwadi*

JJC, 2011, 6(2), 175-185

Structures, Vibrations and Binding Energies of K+×CO and K+×NO Complexes

 High level of ab initio and DFT calculations were performed to simulate the potential energy surface of the K+×NO and K+×CO complexes, in which the geometries as well as the vibration frequencies of those complexes are determined at different orientations. The binding energy and other thermodynamic quantities, such as ΔHo and ΔGo for those complexes were determined for the global, local and saddle point transition states and found to be in good agreement with the available experimental data.

 

 

J. N. Dawoud*, A. K. Sallabi, M. I. Alomari

 JJC, 2011, 6(2), 187-196

A Comparison of Density Functional and Coupled-Cluster Theories for the Equilibrium Properties of Valence Excited Electronic States: Spectroscopic Constants of Diatomics

 

Mutasem Omar Sinnokrot*, C. David Sherrill, and R. D. Cohen

JJC, 2011, 6(2), 197-217

Identification and Characterization of α-Amylase from Yemeni Bean (Dolichos  Lablab L.) Seeds

The α-amylase from cashed Yemeni bean (Dolichos  Lablab) seeds was partially purified by conventional methods of protein purification,with two  isoform  AmyI and AmyII. The enzyme AmyII from Yemeni seeds have interesting characteristics such as low km value, neutral pH optimum, high optimum temperature, high affinity toward starch and glycogen and activation by some metal as calcium. The result of this study ,in correlation with data on other enzymes produced by this family, suggest that α- amylase Yemeni bean Dolichos  Lablab  is one of the better species obtained of those thermostable enzyme that are useful in many industrial fields.

  

 

Temperature optimum of Yemeni cashed α-amylase (amyII).

 

Maher. A . Al.Maqtari*, Khalid. M. Nagi and S.M.Al Hazmi

JJC, 2011, 6(2), 219-229