1,1,4,7,7-Pentamethyldiethylenetriammonium trinitrate

In the title compound, C9H26N33+·3NO3−, the triprotonated 1,1,4,7,7-pentamethyldiethylenetriamine molecules are linked to the nitrate anions by multiple bifurcated N—H...(O,O) and weak C—H...O hydrogen bonds. The organic cation is characterized by N—C—C—N torsion angles of −176.2 (2) and 176.6 (2)°

4-Methylbenzylammonium nitrate

In the title salt, C8H12N+·NO3−, the N atom of the 4-methylbenzylammonium cation is displaced by 1.366 (2) Å from the mean plane of the other atoms. In the crystal, the cations are connected to the anions by N—H...O and N—H...(O,O) hydrogen bonds, generating a layered network parallel to (100). A weak C—H...O interaction also occurs

Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate

International audienceThis paper shall address the synthesis and characterization of the novel non-centrosymmetric inorganic-organic hybrid material 3-methylbenzylammonium nitrate with general chemical formula C8H12N(NO3) (3MBAN), this compound has been synthesized via slow evaporation method at room temperature and it is structurally characterized by single-crystal X-ray diffraction, crystallized to the monoclinic system with space group Cc and the following parameters 7.574(3), 29.494(10), 5.1894(15), β = 128.669(11)°, Z = 4, V = 905.1(5) Å3 at 150 K and its crystal structure was determined and refined down to R = 0.057 and wR = 0.140. The monoprotonated 3-methylbenzylammonium cations are linked to the trigonal (NO3−) anions by multiple bifurcated N—H…(O,O) and weak C—H…O hydrogen bonds forming R44(12) and R32(6) motifs. The paper discusses also quantitatively the intermolecular interactions using the Hirshfeld surfaces (HS) associated with 2D fingerprint plots. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. Good consistency is found between the calculated results and the experimental structure; IR spectra confirmed the presence of the principal bands assigned to the internal modes of the organic cation and nitrate anion. Topological approaches such as reduced density gradient (RDG), atoms in molecules (AIM), electron localization function (ELF), endorse the occurrence of intermolecular hydrogen bonds that are responsible for the stabilization of the title compound leading to high nonlinear optical (NLO) activity. The analyses of HOMO and LUMO have been used to explain the charge transfer within the molecule. The thermal analysis of the title compound indicates its melting at 395 K follows a rapid decomposition appearing around 495 K. Finally Optical absorption reveals an important band gap energy indicating stability of the title compound

A proton transfer compound template phenylethylamine Synthesis, a collective experimental and theoretical investigations

International audienceSynthesis, crystalline architecture, vibrational spectroscopy, thermal analysis, electrical behavior and detailed theoretical DFT studies has been reported for the new inorganic-organic hybrid material phenylethylammonium trioxonitrate with general chemical formula (C6H5(CH2)(2)NH3)NO3 (PEAN). The determination of crystal structures plays a significant to understanding weak, intra and intermolecular, interactions that great influence crystal packing. PEAN has been crystallized to the monoclinic system with space group P2(1)/c and the network parameters obtained are a = 5.9497(8) angstrom, b = 20. 494(3) angstrom, c = 8.4528(11) angstrom, beta = 113. 812(8)degrees, V = 942.9(2) angstrom(3) and Z = 4. The atomic arrangement of the PEAN compound can be described by 3D framework. The organic cations are linked to the nitrate anions by means of an assortment of N-H center dot center dot center dot O hydrogen bonding trapped in layers at y = 1/4 and 3/4. These layers are interrelated via C-H center dot center dot center dot pi interactions involving organic cations, an infinite chain are consequently created along the c-axis. Hirshfeld surfaces and 2D fingerprint plots estimate the weak intermolecular interactions accountable for the generation of crystal packing. The structural propriety and vibrational spectral analyze of PEAN have been investigated by using DFT calculations at B3LYP/6-311++G(d,p) level of theory. Intermolecular interactions were studied by NBO and AIM analyses. Thermal analysis (TG-DTA and DSC) and dielectric conductivity was also investigated. These measurements were realized to discuss the observed phase transition mechanism in the vicinity of 340 K

Dopaminium nitrate

The asymmetric unit of the title salt [systematic name: 2-(3,4-dihydroxyphenyl)ethanaminium nitrate], C8H12NO2+·NO3−, contains two independent cations and two independent nitrate anions. The crystal structure consists of discrete nitrate ions stacked in layers parallel to (010). These layers are linked via the dopaminium cations by O—H...O, N—H...O and weak C—H...O hydrogen bonds, forming a three-dimensional supramolecular network

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis

International audienceThe crystal structure of the title salt \systematic name: [1,3-phenyl-enebis(methyl-ene)]bis-(aza-nium) sulfate\, C8H14N2 (2+)·SO4 (2-), consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to the sulfate anions by N-H(midline ellipsis)O and asymmetric bifurcated N-H(midline ellipsis)(O,O) hydrogen bonds, generating a three-dimensional network. A weak C-H(midline ellipsis)O inter-action also occurs. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H(midline ellipsis)O/O(midline ellipsis)H and H(midline ellipsis)H contacts.[on SciFinder (R)

trans-2,5-Dimethylpiperazine-1,4-diium dinitrate

In the structure of the title salt, C6H16N22+·2NO3−, the cations are connected to the anions through bifurcated N—H...(O,O) and weak C—H...O hydrogen bonds, generating corrugated layers parallel to the (100) plane. The organic cation is centrosymmetric and the diprotonated piperazine ring adopts a chair conformation, with the methyl groups occupying equatorial positions