title: Crystal structure and vibrational spectral studies of a new organic-inorganic crystal: 4-Benzylpiperidinium trioxonitrate.
abstract: Single crystals of a new organic-inorganic crystal, 4-benzylpiperidinium trioxonitrate (4-BPPN) were grown by slow evaporation at room temperature and were characterized by X-ray diffraction, DTA-TG measurement, FT-IR and FT-Raman spectroscopies. The title compound crystallizes in the monoclinic system P21/c at room temperature with the following parameters: a=12.787(8)Å, b=9.007(5)Å, c=11.120(5)Å, β=95.974(2)° and Z=4. Its crystal structure is packing of alternated inorganic and organic layers parallel to (a, c) planes. The different components are connected by a bi-dimensional network of N-H⋯O hydrogen bonds. The ability of ions to form spontaneous three-dimensional structure through N-H⋯O hydrogen bond is fully utilized. These hydrogen bonds give notable vibrational effects. The optimized molecular structure and the vibrational spectra were calculated by the Density Functional Theory (DFT) method using the B3LYP function with the 6-31G(d) basis set. All observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra.
authors.affiliation: Laboratoire Physico-Chimie de l'Etat Solide, Université de Sfax, Faculté des Sciences de Sfax, BP. N° 1171, 3000 Sfax, Tunisia. Electronic address: yassmin.kessentini@yahoo.com.
authors.forename: Yassmin
authors.initials: Y
authors.lastname: Kessentini
authors.affiliation: Laboratoire de Physique Appliquée, Université de Sfax, Faculté des Sciences de Sfax, BP. N° 1171, 3000 Sfax, Tunisia.
authors.forename: Ali
authors.initials: A
authors.lastname: Ben Ahmed
authors.affiliation: Faculty of Sciences, Chemistry Department, King Abdulaziz University, Jeddah, Saudi Arabia.
authors.forename: Salih S
authors.initials: SS
authors.lastname: Al-Juaid
authors.affiliation: Laboratoire Physico-Chimie de l'Etat Solide, Université de Sfax, Faculté des Sciences de Sfax, BP. N° 1171, 3000 Sfax, Tunisia.
authors.forename: Tahar
authors.initials: T
authors.lastname: Mhiri
authors.affiliation: Laboratoire Physico-Chimie de l'Etat Solide, Université de Sfax, Faculté des Sciences de Sfax, BP. N° 1171, 3000 Sfax, Tunisia.
authors.forename: Zakaria
authors.initials: Z
authors.lastname: Elaoud
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009566:Nitrates / Q000737:chemistry*; D010880:Piperidines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D009566:Nitrates; D010880:Piperidines
keywords: 4-Benzylpiperidinium; DFT calculations; Vibrational study; X-Ray diffraction