Synthesis, spectroscopic characterization, X-Ray analysis, and DFT-HF calculations of 5-ethoxymethyl-8-hydroxyquinoline

5-ethoxymethyl-8-hydroxyquinoline was synthesized and characterized using spectroscopic methods (1 H, 13 C NMR, IR). The crystal structure determined at room temperature (295 K) by means of X-ray powder diffraction is orthorhombic, with space group Pbca and eight molecules per unit cell (Z = 8, Z 0 = 1). The lattice parameters are: a = 7.9551(12) A ˚ , b = 17.981(3) A ˚ , c = 15.125(2) A ˚ and V = 2163.5(6) A ˚ 3. Geometric parameters and properties depending on the charge distribution around the different types of donors and acceptors bonds within the molecule are calculated by density functional theory (DFT/B3LYP) and Hartree–Fock methods. Atomic charges and dipole moment value permit qualitative predictions about high reactivity of this molecule. The 5-ethox-ymethyl-8-hydroxyquinoline adopts a non-planar structure in the solid state and the molecule is stabilized by contact system as p–p stacking interactions, weak intra and intermolecular H-Bonding O–H...N and C–H...O types, this latter involving the rings of both adjacent molecules in plans with a gap from 0.638 A ˚

Synthesis, spectroscopic characterization, X-Ray analysis, and DFT-HF calculations of 5-ethoxymethyl-8-hydroxyquinoline

5-ethoxymethyl-8-hydroxyquinoline was synthesized and characterized using spectroscopic methods (1 H, 13 C NMR, IR). The crystal structure determined at room temperature (295 K) by means of X-ray powder diffraction is orthorhombic, with space group Pbca and eight molecules per unit cell (Z = 8, Z 0 = 1). The lattice parameters are: a = 7.9551(12) A ˚ , b = 17.981(3) A ˚ , c = 15.125(2) A ˚ and V = 2163.5(6) A ˚ 3. Geometric parameters and properties depending on the charge distribution around the different types of donors and acceptors bonds within the molecule are calculated by density functional theory (DFT/B3LYP) and Hartree–Fock methods. Atomic charges and dipole moment value permit qualitative predictions about high reactivity of this molecule. The 5-ethox-ymethyl-8-hydroxyquinoline adopts a non-planar structure in the solid state and the molecule is stabilized by contact system as p–p stacking interactions, weak intra and intermolecular H-Bonding O–H...N and C–H...O types, this latter involving the rings of both adjacent molecules in plans with a gap from 0.638 A ˚

Study of 5-azidomethyl-8-hydroxyquinoline structure by X-ray diffraction and HF-DFT computational methods

5-Azidomethyl-8-hydroxyquinoline has been synthesized and characterized using IR, 1 H and 13 C NMR spectroscopic methods. Thermal analysis revealed no solid-solid phase transitions. The crystal structure of this compound was refined by Rietveld method from powder X-ray diffraction data at 295 K. The single crystal structure of the compound at 260 K was solved and refined using SHELX 97 program. According to the data obtained by both methods, the structure of the compound is monoclinic, space group P2 1 /c, with Z = 4 and Z ' = 1. For the single crystal at 260 K, a = 12.2879 (9) Å, b = 4.8782 (3) Å, c = 15.7423 (12) Å, β=100.807(14)°. Mechanisms of deformation resulting from intra-and intermolecular interactions, such as hydrogen bonding, induced slight torsions in the crystal structure. The optimized molecular geometry of 5-azidomethyl-8-hydroxyquinoline in the ground state is calculated using density functional theory (B3LYP) and Hartree-Fock (HF) methods with the 6-311G(d,p) basis set. The calculated results show good agreement with experimental values. Energy gap of the molecule was found using HOMO and LUMO calculation which reveals that charge transfer occurs within the molecule