2,5‐Dicarboxy­anilinium chloride monohydrate

The title compound, C₈H₈NO₄⁺·Cl⁻·H₂O, is the chloro­hydrated form of 2‐amino­benzene‐1,4‐dicarboxylic acid, the basic crystal structure of which is still not known. Mol­ecules are linked by classical N—H⋯O, O—H⋯O, N—H⋯Cl and O—H⋯Cl hydrogen bonds, mainly along the mol­ecular plane, into sheets built by unusual R₆⁴(26), R₆⁴(22) and R₄³(22) rings. The stacking between layers is stabilized by another N—H⋯Cl hydrogen bond and by π–π inter­actions between aromatic rings facing each other.     

Crystal structure and luminescence of antimony(III) chloride complex with anilinium chloride

Crystal structure of (C₆H₅NH₃)₃[SbCl₅]Cl·H₂O is determined by X-ray analysis (a = 9.4155(13) Å, b = 11.4344(16) Å, c = 13.1584(18) Å, α = 113.483(2)°, β = 90.383(2)°, γ = 97.323(2)°, space group P \(\bar 1\), Z = 2, ρ_calc = 1.642 g/cm³). The crystal structure is based on [SbCl₅]^2? anions, anilinium cations (C₆H₅NH₃)⁺, isolated Cl^? anions, and water molecules. Structural features responsible for spectral and luminescent properties of the complex are discussed.     

Two anilinium salts: anilinium hydrogenphosphite and anilinium hydrogenoxalate hemihydrate

In the title compounds, C₆H₅NH₃⁺·H₂PO₃^? and C₆H₅NH₃⁺·C₂HO₄^?·0.5H₂O, the NH₃⁺ groups of the anilinium ion are ordered at room temperature. The rotation of these groups along the N—C_aryl bond, which is often observed at room temperature in other anilinium compounds, is prevented by hydrogen bonds between the NH₃⁺ group and the anions. In both compounds, the geometry of the cation is significantly distorted from D_6h to a symmetry close to C_2v. The angle ipso to the substituent is significantly larger than 120°, as expected from the σ‐electron‐withdrawing character of the NH₃⁺ group.     

Structural aspect of the interaction of copper(I) chloride with propargyl alcohol in aqueous anilinium chloride

Crystals of the formula (An)₃[Cu₄Cl₇] (I) and (An)₃[Cu₈Cl₁₀(C? CCH₂OH)]· 2H₂O (II) were obtained in the system AnCl-CuCl-H₂O-HC? CCH₂OH [An is the anilinium cation (C₆H₅NH ₃ ⁺ )] and studied by X-ray diffraction analysis (DARCH diffractometer, λMoK_α, θ/2θ scan mode; 1121 and 2433 unique reflections with F≥4Σ(F), R = 0.064 and 0.044 for I and II, respectively). Ciystals I are orthorhombic, space group Pbnm, Z = 4. a = 21.65(1), b = 11.006(5). c = 11.068(6) Å; ciystals II are triclinic, space group P-l, Z = 2, a = 14.94(1), b = 12.242(8). c = 11.341(7) Å, α = 106.77(5), β = 92.05(6), γ = 113.38(5)°. In contrast to I, the anionic copper acetylenide π-complex contains the propargylium ion whose terminal C? C group acts as a double bridging π, Σ-ligand sim ultaneously bonded to four copper(I) atoms. Structural genesis of [Cu₄Cl₇]^3? _n] (I) and [Cu₈C1₁₀(C = CCH₂OH)]^3? n (II) anions is considered.     

Lattice dynamics of solid hydrogen chloride

Lattice dynamics of solid hydrogen chloride is studied, assuming a rigid molecule, in the harmonic and pair potential (Lennard-Jones interaction) approximation between atoms with the inclusion of electrostatic interactions between point dipoles placed on atomic centres. The potential parameters for each of the different non-bonded atom pairs were obtained by means of an optimization routine to give a least-squares fit to observed zone centre (k = 0) frequencies, equilibrium conditions and lattice energy of the lattice.     

The anilinium chloride adduct of 4‐bromo‐N‐phenylbenzene­sulfonamide

The title compound anilinium chloride–4‐bromo‐N‐phenyl­benzene­sulfonamide (1/1), C₆H₈N⁺·Cl⁻·C₁₂H₁₀BrNO₂S, displays a hydrogen‐bonded ladder motif with four independent N—H⋯Cl bonds in which both the NH group of the sulfonamide molecule and the NH₃ group of the anilinium ion [N⋯Cl = 3.135 (3)–3.196 (2) Å and N—H⋯Cl = 151–167°] are involved. This hydrogen‐bonded chain contains two independent R₄²(8) rings and each chloride ion acts as an acceptor of four hydrogen bonds.     

Hexafluorosilicates of 2-substituted anilinium derivatives

The reaction of 45% fluorosilicic acid with methanol solutions of several 2-substituted anilines(L) gave hexafluorosilicates (LH)₂SiF₆. The products were studied by elemental analysis, IR spectroscopy, mass spectrometry, and thermogravimetry. The solubility and the hydrolytic stability of the salts were estimated. The structure of the complex [CH₃O(O)CC₆H₄NH₃]₂SiF₆ was determined by single-crystal X-ray diffraction. The ionic structure is composed of centrosymmetric SiF ₆ ^2? anions (the average Si-F bond length is 1.679(1) Å) and the [CH₃O(O)CC₆H₄NH₃]⁺ cations. The NH ₃ ⁺ group is the donor for the inner-cation H-bond with the carbonyl oxygen atom (NH···O), and for two ion-ion H-bonds (NH···F). The Si-F bond lengths correlate with the strengths of the H-bonds involving the corresponding fluorine atoms.     

Interfacial polymerisation of anilinium at Langmuir monolayers

Anilinium is strongly adsorbed at monolayers of the phospholipid L-alpha-dimyristoylphosphatidic acid (DMPA) and hexadecanesulfonic acid (HDSA) at the air-water interface, and undergoes chemical polymerisation under conditions where bulk polymerisation does not occur.     

X-ray diffraction study of acid anilinium dodecatungstenphosphate

Acid anilinium dodecatungstenphosphate of composition (C₆H₅NH₃)₂H[PW₁₂O₄₀] 2H₂O is synthesized and characterized by X-ray diffraction analysis, IR spectroscopy, and thermogravimetry. The crystals are monoclinic: space group P2₁/m, a = 9.940(2) , b = 15.412(3) , c = 16.201(3) , = 100.42(3)°, Z = 2, _calcd = 4.221 g/cm³. The structure contains heteropolyanions [PW₁₂O₄₀]^3–, cations [C₆H₅NH₃]⁺ and H⁺, and molecules of water of crystallization. The heteropolyanions and anilinium cations in crystal are linked by the electrostatic interaction and hydrogen bonds.__________Translated from Koordinatsionnaya Khimiya, Vol. 31, No. 4, 2005, pp. 273–279.Original Russian Text Copyright © 2005 by Kaziev, Dutov, Quinones, Koroteev, Belskii, Stash, Kuznetsova.     

2‐Amino­anilinium phosphite

The solid‐state structure of the title compound, alternatively called 2‐amino­anilinium hydrogen phosphonate, C₆H₉N₂⁺·H₂PO₃^?, shows the monoprotonated di­amine mol­ecule to be multiply hydrogen bonded to HPO₃H^? anions. There is no inter‐phosphite hydrogen bonding, contrary to previous solid‐state observations of the species.     

4‐Nitro­anilinium nitrate

The crystal structure of the title compound, C₆H₇N₂O₂⁺·NO₃⁻, is built up from 4‐nitro­anilinium cations and nitrate anions. The NO₂ group is coplanar with the aryl ring, which shows significant distortion from the ideal hexagonal form. The NO₃⁻ anion is planar but shows distortion from the C_3h symmetry that is predicted by molecular orbital calculations. Two of the three O atoms of the NO₃ group are involved in hydrogen bonds as acceptors.     

Photochemistry of ethyl chloride caged in amorphous solid water

Caging and photo-induced decomposition of ethyl chloride molecules (EC) within a layer of amorphous solid water (ASW) on top of clean and oxygen-covered Ru(001) under ultra-high vacuum (UHV) conditions are presented. The caged molecules were estimated to reside 1.5 +/- 0.2 nm above the solid surface, based on parent molecule thermal decomposition on the clean ruthenium. Dissociative electron attachment (DEA) of the caged molecules following 193 nm laser irradiation, result in initial fragmentation to ethyl radical and chloride anion. It was found that photoreactivity on top of the clean ruthenium surface (Ru) is twenty times faster than on the oxygen-covered surface (O/Ru), with DEA cross sections: sigma(Ru) = (3.8 +/- 1) x 10(-19) cm(2) and sigma(O/Ru) = (2.1 +/- 0.3) x 10(-20) cm(2). This difference is attributed to the higher work function of oxygen-covered ruthenium, leading to smaller electron attachment probability due to mismatch of the ruthenium photo-electron energy with the adsorbed EC excited electron affinity levels. EC molecules fragmented within the cage, result in post-irradiation TPD spectra that reveal primarily C(4)H(8), C(3)H(5) and C(3)H(3), without any oxygen-containing molecules. Unique stabilization of the photoproducts has been observed with the first layer of water molecules in direct contact with the substrate, desorbing near 180 K, a significantly higher temperature than the desorption of fully caged molecules. This study may contribute for understanding stratospheric photochemistry and processes in interstellar space.     

Diffusive sampling of methylene chloride with solid phase microextraction

This study examined the characteristics of a solid phase microextraction (SPME) assembly as a passive sampler to determine the short-term exposure level (STEL) of methylene chloride. Two types of SPME fibers and six sampling-related factors were chosen and nested in an L(18) Taguchi's orthogonal array. Samples were thermally desorpted and analyzed by gas chromatograph equipped with an electron capture detector (GC/ECD). The use of 85-mum Carboxen/polydimethylsiloxane (Car/PDMS) fibers resulted in greater adsorbed mass, which was highly correlated with the product of concentration and sampling time (r>0.99, p<0.0001), than 85-microm polyacrylate fibers. The sampling rate (SR) of the 85-microm Carboxen/polydimethylsiloxane fibers was not significantly affected by variations in relative humidity (0-80%) and coexistent toluene (none to 100 ppm). Variance of sampling rate was predominantly attributed to the diffusive path length (86.4%) and sampling time (5.7%). With diffusive paths of 3, 10 and 15 mm, the sampling rates of 85-microm Carboxen/polydimethylsiloxane fibers for methylene chloride were 1.4 x 10(-2), 7.7 x 10(-3) and 5.1 x1 0(-3)mL min(-1), respectively. The measured sampling rates were greater than the theoretical values, and decreased with increment of sampling time until they came to constant.     

Complex formation of vinylidene chloride with hydrogen chloride in the solid phase at low temperatures

Moscow State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 33, No. 2, pp. 170–174, March–April, 1992.     

Molecular dynamics simulation of liquid-solid transition. Microdynamics of condensation nucleus growth

The molecular dynamics computer experiment is performed in which the influence of an ordered aggregation of atoms on the surrounding liquid is examined. The results show that the dynamics in the layer within the solid-liquid interphase do not vary with temperature in a discontinuous manner. The rate of growth of a crystal in a supercooled liquid is also estimated.     

CO吸附在过渡金属铂表面的微观动力学研究

建立了处理双原子分子-表面相互作用的推广的LEPS势.借助推广的LEPS势,系统研究了一氧化碳分子在铂低指数表面吸附的动力学特性,重现了低指数表面的分子吸附热、吸附几何及本征振动等实验数据；鉴定了某些不合理的文献信息,预测了实验尚未探测到的重要信息:预测到Pt(100)表面四重洞位的C－O伸缩振动频率为1 962.60 cm－1;预测到Pt(110)表面吸附态的C－O及C－Pt键长分别为115.1、147 pm.     

Zirconyl chloride promoted highly efficient solid phase synthesis of amide derivatives

An efficient solid phase route for the synthesis of amide derivatives by the reaction of carboxylic acids with urea in the presence of catalytic amount of zirconyl chloride under microwave irradiation conditions was described.In this way,a range of interesting amide derivatives was obtained in good to excellent yields.The catalyst was recycled with fresh reactants and it gave almost similar results without significant loss of activity up to the third run.