OBJECTIVE This study aimed at evaluating the degree of conversion (DC) of four composite resins, being one nanofilled and 3 microhybrid resins, photo-activated with second- and third-generation light-emitting diodes (LEDs). MATERIAL AND METHODS Filtek™ Z350 nanofilled composite resins and Amelogen® Plus, Vit-l-escence™ and Opallis microhybrid resins were photo-activated with two second-genera...

36 halogen-bonded complexes YXARm (X: F, Cl, Br; Y: donor group; ARm acceptor group) have been investigated at the CCSD(T)/aug-cc-pVTZ level of theory. Binding energies, geometries, NBO charges, charge transfer, dipole moments, electrostatic potential, electron and energy density distributions, difference density distributions, vibrational frequencies, local stretching and bending force constan...

This study investigated the relationship between physicochemical properties (namely halogen content and hydrophobicity) of halogenated trace organics and their removal efficiencies by a laboratory scale membrane bioreactor (MBR) under stable operating conditions. The reported results demonstrated a combined effect of halogen content and hydrophobicity on the removal. Compounds with high halogen...

MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F3CX···YLi···NCCN and F3CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kJ mol...

OBJECTIVE The aim of this study was to compare the polimerization ability of three different light-curing units (quartz tungsten halogen, light-emitting diodes and plasma arc) and their exposure modes (high-intensity and soft-start) by determination of microhardness, water sorption and solubility, and diametral tensile strength of 5 dual-curing resin cements. MATERIAL AND METHODS A total of 7...

Halogen bonding interactions between halogenated ligands and proteins were examined using the crystal structures deposited to date in the PDB. The data was analyzed as a function of halogen bonding to main chain Lewis bases, viz. oxygen of backbone carbonyl and backbone amide nitrogen. This analysis also examined halogen bonding to side-chain Lewis bases (O, N, and S) and to the electron-rich a...

Halogen bonding is a rather new but promising type of interaction for the drug discovery process. It is rather directional and involves an electron donor as binding partner. Employing quantum chemical calculations [1-3], we explore the applicability of halogen bonds in molecular design with respect to halogen-enriched fragment libraries (HEFlibs) [4]. Computational studies on protein-ligand com...

In this paper, the effect of halogen compounds on tetrahedrozoline with nanosized fullerene was investigated. First, the structures of Tetrahydrozoline on a fully vectorized nanoclay were optimized with halogen compounds on carbon 69 (R-X: X = F, Cl, Br; R = C60-Tetrahydrozoline-C69-). Then orbital calculations were performed using NBO technique, and structural parameters and bipolar moments of...