Based on the bulkiness of the iodine atom, a non-planar conformation was expected for the title compound. Instead, its molecular structure is planar, as experimentally determined using single crystal X-ray diffraction, and confirmed theoretically by DFT calculations on the single molecule and the halogen pair paired molecules, therefore ruling out crystal packing forces as a principal factor le...

Seventeen new halogen-bonded co-crystals characterized by single crystal X-ray analysis are presented from 8 × 4 combinations using methyl-substituted pyridine N-oxides and 1,ω-diiodoperfluoroalkanes. The N−O group in six of 17 co-crystals is monodentate and 11 have μ-O,O bidentate halogen bond acceptor modes. Remarkably, the N−O group in co-crystals of 3-methyl-, 4-methyland 3,4-dimethylpyridi...

Purpose: This study evaluated the effect of a high-power solid-state light emitting diode (LED) curing unit on the dentin bond strength of a composite resin with self-etching primer adhesives by means of microtensile bond test. Materials and Methods: The flat dentin surfaces of the extracted human molars were prepared. Each surface was treated with either two self-etching adhesive systems (Clea...

Hydrogen and halogen bonds are compared on the basis of ab initio calculations performed for complexes linked through these interactions. The Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbitals (NBO) method are applied for a deeper understanding of the nature of interactions. Both interactions are ruled by the same effects of hyperconjugation and rehybridization. In gener...

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...

In the present study we have characterized the halogen bonding in selected molecules H3N-ICF3 (1-NH 3 ), (PH3)2C-ICF3 (1-CPH 3 ), C3H7Br-(IN2H2C3)2C6H4 (2-Br), H2-(IN2H2C3)2C6H4 (2-H 2 ) and Cl-(IC6F5)2C7H10N2O5 (3-Cl), containing from one halogen bond (1-NH 3 , 1-CPH 3 ) up to four connections in 3-Cl (the two Cl-HN and two Cl-I), based on recently proposed ETS-NOCV analysis. It was found base...

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...

A series of four bifunctional ligands based on β-diketonate moieties bearing methyl (2), chloro (3), bromo (4) and iodo (5) substituents and their corresponding Cu(II) complexes have been synthesized and crystallographically characterized in order to explore the possibility of using halogen bonds for the directed assembly of predictable architectures in coordination chemistry. The four ligands ...