Characterization of layered gamma-titanium phosphate (C(2)H(5)NH(3))[Ti(H(1.5)PO(4))(PO(4))](2)center dot H(2)O intercalate: A combined NMR, synchrotron XRD, and DFT calculations study
authors Mafra, L; Rocha, J; Fernandez, C; Castro, GR; Garcia-Granda, S; Espina, A; Khainakov, SA; Garcia, JR
nationality International
journal CHEMISTRY OF MATERIALS
keywords SOLID-STATE NMR; RAY-POWDER DIFFRACTION; N-ALKYLAMINES; PHASE; SPECTROSCOPY; PROTEINS; ACIDS; C-13
abstract Organically templated titanium phosphate, (C(2)H(5)NH(3))[Ti(H(1.5)PO(4))(PO(4))](2)center dot H(2)O, has been prepared by hydrothermal synthesis from titanium(IV) chloride, phosphoric acid, and ethylamine. The structure of this material has been characterized by synchrotron X-ray powder diffraction, (1)H, (13)C, (15)N, and (31)P (including (1)H{FS-LG}-(1)H HOMCOR, (1)H{FS-LG}-(31)P HETCOR, (1)H-(1)H DQ-SQ, (13)C {(31)P} REDOR) MAS NMR, and FTIR spectroscopies and thermal analyses (TG and DSQ. Its triclinic structure was solved in the space group PI (No. 1) with the following final unit cell parameters: a = 5.1126(1), b = 6.3189(2), c = 12.0396(5) angstrom, alpha = 100.931(2), beta = 97.211(2), gamma = 90.683(3)degrees, and V = 378.62(2) angstrom(3) (Z = 1). This pseudo-three-dimensional compound is built up of anionic titanium phosphate layers, similar to those present in the gamma-type titanium phosphate, and ethylammoniurn cations residing in the interlayer one-dimensional channels. On the basis of empirical (particularly NMR and powder XRD) and theoretical (DFT calculations using plane waves basis set) data, the (1)H NMR spectrum has been assigned, and evidence was found for a very strong interlayer P-O center dot center dot center dot H center dot center dot center dot O-P interaction.
publisher AMER CHEMICAL SOC
issn 0897-4756
year published 2008
volume 20
issue 12
beginning page 3944
ending page 3953
digital object identifier (doi) 10.1021/cm800165p
web of science category Chemistry, Physical; Materials Science, Multidisciplinary
subject category Chemistry; Materials Science
unique article identifier WOS:000256854800025
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journal impact factor 9.890
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