Table of Contents

Abstract: n/a

Abstract: According to the precepts of the 3-attractor (3-A) water model, effective 2-body water potentials should feature as local minima the bifurcated and inverted water dimers in addition to the well-known linear water dimer global minimum. In order to test the 3-A model, a new pair wise effective intermolecular rigid water potential has been designed. The new potential is part of new class of potentials called BMW (Bushuev-Muguet-Water) which is built by modifying existing empirical potentials. This version (BMW v. 0.1) has been designed by modifying the SPC/E empirical water potential. It is a preliminary version well suited for exploratory Monte-Carlo simulations. The shape of the potential energy surface (PES) around each local minima has been approximated with the help of Gaussian functions. Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble for a very wide range of state parameters up to the supercritical water regime. Thermodynamic properties are reported. The radial distributions functions (RDFs) have been computed and are compared with the RDFs obtained from Neutron Scattering experimental data. Our preliminary Monte-Carlo simulations show that the seemingly unconventional hypotheses of the 3-A model are most plausible. The simulation has also uncovered a totally new role for 2-fold H-bonds.

Abstract: The pendant-arm macrocycle, meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-di-(1-methylnaphthalene) has been synthesized and its single crystal structure determined. The molecule crystallizes in a primitive monoclinic cell, with the space group P2₁/_a (#14). The cell dimensions are a = 10.778(3)Å, b = 13.809(3) Å, c = 11.420(2) Å, = 102.49(2)°, volume = 1659.5(6) ų.

Abstract: The reaction of 3-phenyl-2,4-diacetyl(diethoxycarbonyl)-5-hydroxy-5-methylcyclohexanones with ethanolamine and ethylene glycol proceeds regioselectively using the carbonyl group of the alicycle to produce the corresponding cyclohexenylethanolamines and dioxolanes.

Abstract: Highly enantioselective Michael reactions of malonates with cyclic enones are achieved in remarkably less time under microwave irradiation using newly developed heterobimetallic catalysts.

Abstract: 3-Aryl-2-chloropropylisothiocyanates (1) are formed by interaction of arenediazonium chlorides with allyl isothiocyanate. Adducts 1 react with monoacylhydrazines to form 1-acyl-4-(3-aryl-2-chloropropyl)thiosemicarbazides (2a–d). Thiosemicarbazides 2a–d in the presence of bases selectively transform into 2-(2-R¹-hydrazino)-5-(R²-benzyl)-2-thiazolines (3a–d).

Abstract: The title compound, molecular formula C₃₀H₄₀N₁₀, crystallizes and exhibits a cisoidal conformation around a central p-phenylenediamine ring suggesting that this bis-tripodal ligand is highly flexible and could be accommodated by many and original metal coordinations. All four five-membered pyrazole rings are identical. The molecule presents an inversion centre that coincides with the phenyl ring centre: pyrazole rings are two-by-two equivalent. The electrostatic spatial intramolecular repulsion between N4 and N5 is probably responsible for this general arrangement. These data emphasize the basic character of nitrogens N4 and N5.

Abstract: Pyrimidino[5`,4`-6,5]-,pyridino[3`,2`-6,5]- and pyrrolo[3`,2`-5,6]4H-pyrano-[3,2-c][1]benzopyran-6-one derivatives (5-7 and 10) could be obtained via reaction of 2-amino-4-(p-bromophenyl)-3-cyano(carboethoxy)-4H,5H-pyrano[3,2-c][1]benzopyran-5-ones (3a,b) with a variety of reagents. Alkylation of (3b) with either 2-furoyl chloride or chloroacetyl chloride gave the 2-N-substituted derivatives (9a,b). Benzofurano[3,2-b]4H-pyran derivative (12) was also prepared. The antimicrobial activity of the prepared compounds was tested.

Abstract: The structural properties of a new copper (II) complex [Cu₂(cip)₂(bpy)₂(pip)]·6H₂O (bpy=2,2’-bipyridyl, cip=1-cyclopropyl-6-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, pip= piperazinyl anion), obtained during the synthesis of the copper complex with ciprofloxacin (cpf), has been investigated. The complex crystallizes in the triclinic system, space group P-1. The cell dimensions are: a=6.874(2) Å, b= 10.761(3) Å, c= 17.969(5) Å, α =80.071(6)°, β= 85.253(6)°, γ=79.109(6)°，V=1284.5(6) Å3, and Z=2. The Cu (II) ion displays a five-coordinate square pyramidal coordination with two nitrogen donors from bpy, the 4-keto and 3-carboxylate oxygen donors of cip, and the third nitrogen atom of the pip anion occupying the fifth site. There is a stack effect between cip ring and bpy ring from another molecule, where the stacking distance is about 3.5 Å. The results of elemental analysis and FT-IR measurement are also included. Both ligand and complex were assayed against gram-positive and gram-negative bacteria by the doubling dilutions method. The complex shows the same minimal inhibitory concentration (MIC) against S. Aureus and E. Coli bacteria as the corresponding ligand.