The structure of ethyl 2-amino-4-tert-butyl-1,3-thiazole-5carboxylate, C10H16N2O2S, (I), and the structure of the 1:1 adduct 6-methylimidazo[2,1-b]thiazole±2-amino-1,3-thiazole (1/1), C6H6N2S C3H4N2S, (II), have been determined. The molecules in (I) associate via a hydrogen-bonded R2(8) dimer consisting of NÐH N interactions, with the hydrogenbonding array additionally involving NÐH O interacti...

-The introduction of artificial +b/3 stacking faults into well-crystallized kaolinite by intercalating and removing hydrazine had no observable effect on the solid-state 29Si nuclear magnetic resonance spectrum of kaolinite. Also, the introduction of such stacking faults did not alter the hydroxyl-stretching region of the infrared spectrum, implying no change in the hydrogen bonding between the...

A new Cu(II) complex of CuL(ClO4)2 (here, L = N,N,N 0,N 0-tetrakis[(2-benzimidazolyl)methyl]-1,3-diaminopropane) has been synthesized and characterized by elemental analyses, UV–Vis, FT-IR, cyclic voltammogram and X-ray single crystal diffraction. The Cu(II) environmental in complex is distorted octahedral. p–p stacking interactions stabilize the crystal packing together with the hydrogenbondin...

The crystal structures of quinolinium 3-carboxy-4-hydroxybenzenesulfonate trihydrate, C9H8N + C7H5O6S 3H2O, (I), 8-hydroxyquinolinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate, C9H8NO + C7H5O6S H2O, (II), 8-aminoquinolinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate, C9H9N2 + C7H5O6S 2H2O, (III), and 2-carboxyquinolinium 3-carboxy-4-hydroxybenzenesulfonate quinolinium-2-carboxylate, C1...

We report here a proton magnetic resonance (pmr) study of the interaction of adenosine with polyuridylic acid in aqueous solution. The results of this study indicate that the mode of interaction is adenosine intercalation and adenine-uracil base-stacking above 260C, and verifies that a triple-stranded complex which is stabilized by both adenine-uracil hydrogen-bonding and adenineadenine base-st...

using hartree–fock (hf) and ِِdensity functional theory (dft) calculations the thermodynamic properties such as thermal energy , , thermal enthalpy , , thermal entropy , , thermal gibbs free energy , , heat capacity ,cv, and molecular structures of several species involving in keto↔enol tautomerism related to acetaldehyde (a), 5,5-dimethyl-1,3-cyclohexanedione (dimedone) and  acetylacetone (aa) h...

The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...

DFT study of hydrogen-bonded dimers and tetramer of glyoxilic acid oxime (GAO) has been performed at B3LYP/ 6-31G* and B3LYP/6-31++G** levels of the theory. The N HAO and O HAO hydrogen bondings in the selfassembling structures studied have been estimated from intermolecular distances, enthalpy of stabilization, hydrogenbonding energies and AIM electron density at the hydrogen bond critical poi...