BOUGHARRAF, Hafida; BENALLAL, R.; EL FAYDY, M.; MONDIEIG, Denise; NEGRIER, Philippe; SAHDANE, T.; KABOUCHI, B.; LAKHRISSI, B.; ZAWADZKA, A.

doi:10.1007/s11082-016-0393-5

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BOUGHARRAF, Hafida
Laboratoire de Spectronomie Moléculaire, Optique et Instrumentation Laser

BENALLAL, R.
Laboratoire de Spectronomie Moléculaire, Optique et Instrumentation Laser

EL FAYDY, M.
Laboratoire d'Agroressources et Génie des Procédés

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Optical and Quantum Electronics. 2016-02, vol. 48, n° 2, p. 141 ( 13p.)

Springer Verlag

Résumé en anglais

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 ˚ .< Réduire

Mots clés en anglais

5-ethoxymethyl-8-hydroxyquinoline

Powder X-ray analysis

DFT-HF

Hydrogen bonding

pi–pi Stacking interactions

Charge transfer

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

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