48 documents found, page 1 of 5

Crystal Engineering to Avoid Pairing Dipolar Moments: The Case of 5-Nitrouracil...

5-nitrouracil is a polarizable molecule with a permanent electric dipole moment. Its molecular properties caught the attention of physicists working on nonlinear optics or optoelectronics, but the translation of the molecular assets to the crystalline solid has not been straightforward. This review compares all the known crystal structures incorporating the neutral or ionic 5-nitrouracil, or the two species con...

Dihydrofolate Reductase Inhibitors: The Pharmacophore as a Guide for Co-Crystal...

In this work, co-crystal screening was carried out for two important dihydrofolate reductase (DHFR) inhibitors, trimethoprim (TMP) and pyrimethamine (PMA), and for 2,4-diaminopyrimidine (DAP), which is the pharmacophore of these active pharmaceutical ingredients (API). The isomeric pyridinecarboxamides and two xanthines, theophylline (THEO) and caffeine (CAF), were used as co-formers in the same experimental co...

História organizacional da ENAP: uma análise dos papéis desempenhados e das com...

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NLO properties of a triphenlyguanidine salt: The importance of pseudo-symmetry

Facile Synthesis of Three Kobolds: Introducing Students to the Structure of Pig...

Luminescent Properties of [UO2(TFA)2(DMSO)3], a Promising Material for Sensing ...

An uranyl complex [UO2(TFA)2(DMSO)3] (TFA=deprotonated trifluoroacetic acid; DMSO=dimethyl sulfoxide) has been successfully synthesized by reacting UO2(CH3COO)2·H2O with one equivalent of (CF3CO)2O and DMSO. The complex has been characterized by single-crystal X-ray diffraction, X-ray powder diffraction, elemental analysis, FT-IR spectroscopy, thermal analysis and absorption and emission spectroscopies. The spe...

Acetylcholinesterase and Cytotoxic Activity of Chemical Constituents of Clutia ...

Phytochemical investigations of the ethanolic extract of leaves of Clutia lanceolata (Family: Euphorbiaceae) resulted in the isolation of four compounds viz. 3,4-dihydroxy-2-methylbenzoic acid (1), 2,2'-dihydroxy-1,1'-binaphthyl (2), 1,3,8-trihydroxy-6-methylanthracene-9,10-dione (3) and 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (4). Although all the isolated compounds were known but t...

Experimental and Theoretical Studies on the Structure and Photoluminescent Prop...

Two novel europium(III) complexes, a monomer and a homodimer, with 1-(4-chlorophenyl)-4,4,4-trifluoro-1,3-butanedione (Hcbtfa) and 5-chloro-1,10-phenanthroline (cphen) ligands, formulated as [Eu(cbtfa)3(cphen)] and [Eu2(cbtfa)4(cphen)2(CH3O)2], have been synthesized. Their structures have been elucidated by X-ray diffraction and their absorption and emission properties have been studied in the solid state. The ...

Experimental and theoretical studies of the second- and third-order NLO propert...

A new semi-organic compound, 6-aminoquinolinium iodide monohydrate (I), has been synthesized and characterized by single crystal X-ray diffraction, UV–vis absorption and fluorescence spectroscopy and nonlinear optical (NLO) measurements. The second- and third-order NLO responses were investigated with the second- and third-harmonic Maker fringes techniques, carried out on thin films at a fundamental wavelength ...

Molecular structure and polymorphism of a cyclohexanediol: trans-1,4-cyclohexan...

This study aims to investigate the molecular structure and polymorphism of trans-1,4-cyclohexanedimethanol, including the bi-axial/bi-equatorial equilibrium and the nature of the intermolecular H-bond networks in condensed phases created by the hydroxyl group torsions. The full conformational space of the single molecule was explored by MP2 calculations, showing that the optimized bi-equatorial conformers have ...