Crystal Structure, (³¹P, ¹³C) MAS-NMR, IR Spectroscopy and Thermal Investigations of 2,6-Dimethylanilinium Dihydrogenmonophosphate Monohydrate

Abstract

Chemical preparation, crystal structure, thermal analysis, IR absorption, and NMR studies are given for a new hybrid organic-inorganic compound, the (2,6-dimethyanilinium) dihydrogenophosphate monohydrate [C ₈ H ₁₂ N]H ₂ PO ₄ ·H ₂ O. This compound crystallizes in a triclinic P=1 unit-cell, with a = 7.392(5) Å, b = 8.323(3) Å, c = 10.306(5) Å, α = 95.769 (4)°, β = 102.642 (3)°, γ = 113.498(2)°, V = 554.88(5) Å ³ , and Z = 2. Its crystal structure is determined and refined to R = 0.040 with 1942 independent reflections. The atomic arrangement can be described by inorganic layers built by H ₂ PO ₄ ⁻ anions, and H ₂ O molecules with which the organic molecules perform different interactions to form a stable 3D network. Solid state ³¹ P and ¹³ C CP-MAS-NMR spectroscopies are in agreement with the X-ray structure.

Keywords:

• Hydrogen bonds
• layered compound
• IR spectroscopy
• NMR spectroscopy
• X-ray diffraction