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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Feki, Habib Dhouib, Ikram Elaoud, Zakaria Mhiri, Tahar Guionneau, Philippe |
| Description | Author Affiliation: Dhouib I ( Laboratoire de Physico-chimie de l'Etat Solide, Faculté des Sciences de Sfax, BP. N° 1171, Sfax 3000, Tunisia. Electronic address: ikramdhouib82@yahoo.fr.); Feki H ( Laboratoire de Physique Appliquée, Faculté des Sciences de Sfax, BP. N° 1171, Sfax 3000, Tunisia.); Guionneau P ( Institut de Chimie de la Matière Condensée de Bordeaux-ICMCB, 87 av Dr A. Schweitzer, 33608 Pessac Cedex, France.); Mhiri T ( Laboratoire de Physico-chimie de l'Etat Solide, Faculté des Sciences de Sfax, BP. N° 1171, Sfax 3000, Tunisia.); Elaoud Z ( Laboratoire de Physico-chimie de l'Etat Solide, Faculté des Sciences de Sfax, BP. N° 1171, Sfax 3000, Tunisia.) |
| Abstract | Single crystals of tetrapropylammonium dihydrogenmonoarsenate bis arsenic acid [CH3CH2CH2]4N (H2AsO4) (H3AsO4)2, a potential new nonlinear optical (NLO) material of interest were prepared by the slow evaporation technique and characterized by means of single-crystal X-ray diffraction, thermal analysis, FT-IR and Raman spectroscopy. The title compound belongs to the monoclinic space group Ia with the following unit cell dimensions: a=8.116(2) Ǻ, b=33.673(4) Ǻ, c=8.689(2) Ǻ, ß=95.34(2)°. The structure consists of infinite parallel two-dimensional planes built of mutually [H2AsO4(-)] and [H3AsO4] tetrahedra connected by strong O-Hâ ¯O hydrogen bonding giving birth to trimmers. The planes of inorganic groups are alternated with those of the organic cations. The geometry, first hyperpolarizability and harmonic vibrational wavenumbers were calculated by means of density functional theory DFT with the B3LYP/6-31G(d) level of theory. Good consistency was found between the calculated results and the experimental structure, IR, and Raman spectra. The detailed interpretation of the vibrational modes was carried out building on the proposed DFT calculations as primary source of assignment and by comparison with the spectroscopic studies of similar compounds. The first hyperpolarizability ßtot of the title compound is about 14.6 times more than that of the reference crystal KDP, which may explain the importance of the compound under study. |
| ISSN | 13861425 |
| Volume Number | 131 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-10-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Arsenates Chemistry Quaternary Ammonium Compounds Crystallography, X-ray Models, Molecular Quantum Theory Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Temperature Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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