Layers of <Emphasis Type="Italic">x</Emphasis>CuS-SiO<Subscript>2</Subscript>·<Emphasis Type="Italic">n</Emphasis>H<Subscript>2</Subscript>O nanocomposite,synthesized by the layer-by-layer technique

For the first time conditions were determined for the synthesis of Cu _x SiO_2+x ·nH₂O nanostructured layers by consecutive adsorption of copper ammine cations and adagulation of colloidal SiO₂ particles and also for the synthesis of xCuS-SiO₂·nH₂O nanocomposite layers by consecutive surface adsorption of copper cations and HS^? anions. These layers were studied by means of UV and visible transmission spectroscopy, X-ray spectral microanalysis, and scanning electron microscopy. Schemes of the surface reactions were constructed on the basis of this experimental material.     

Adsorptive recovery of geniposidic acid from gardenia yellow pigment extraction wastewater by anion exchange: equilibrium,thermodynamics and mechanism modeling and simulation

For many years, the traditional process of gardenia yellow pigment extraction has produced wastewater containing significant quantities of Geniposidic acid (GSA), a substance that could be put to pharmacological uses if it could be effectively recovered. This study aimed to provide an efficient adsorption material, D08, for recycling GSA. Batch experiments showed that adsorption capacity depends on initial concentration and temperature. The maximal adsorption capacity of GSA onto an anionic exchanger reached 310 mg/g. The pK _a value of GSA was determined to be 4.21. Pore diffusion coefficients (D _p) of GSA for 283, 298 and 313 K were 3.274 × 10^?10, 5.069 × 10^?10 and 7.356 × 10^?10 m²/s, respectively. Recovery efficiency of GSA was achieved to 99.81 %. In comparison with pseudo first-order and pseudo second-order equations, the PDM model demonstrated the best fit to the kinetics data of GSA adsorption. Adsorption/desorption experiments proved that D08 offers great adsorption capacity, high adsorption rate and good repeatability. In order to help us to accurately comprehend the mass transfer process, numerical simulation and post-processing to variables c(r, t) and q(r, t) were performed to clarify the adsorption process.     

Dye removal using 4A-zeolite/polyvinyl alcohol mixed matrix membrane adsorbents: preparation,characterization, adsorption,kinetics, and thermodynamics

In pursuit of improving performance of the methylene blue adsorption process, the potential of a novel 4A-zeolite/polyvinyl alcohol (PVA) membrane adsorbent was investigated. Adding 4A-zeolite particles to the PVA membrane adsorbent provided an effective structure for the adsorptive membrane in dye removal processes. Effect of zeolite content was also studied via synthesis of different mixed matrix membrane adsorbents (MMMAs) with 5, 10, 15, and 20 wt% 4A-zeolite content. Morphology of MMMAs was analyzed by scanning electron microscope and the intermolecular interactions were determined by Fourier transform infrared spectroscopy. X-ray diffraction was performed to determine the crystal structure of MMMAs. For the sake of finding optimum condition, the adsorption capacity was examined at various operating parameters, such as contact time, temperature, pH, and initial concentration. The maximum value of the adsorption capacity (q _e) of 41.08 mg g^?1 and the highest removal efficiency of 87.41 % were obtained by applying 20 wt% loading of 4A-zeolite. The experimental data were fitted well with the Freundlich adsorption isotherm model (R ² = 0.9917) compared with the Langmuir (R ² = 0.9489) and the Tempkin (R ² = 0.8886) adsorption isotherm models, and the adsorption kinetic data verified the best fitting with the pseudo-second-order model (R ² = 0.9999). The estimated data for Gibb’s free energy (ΔG°) showed that the adsorption process is spontaneous at lower temperature values and non-spontaneous at higher temperature values. Other evaluated thermodynamic parameters such as changing in enthalpy (ΔH°) and entropy (ΔS°) revealed that the adsorption process is exothermic with an increase in orderliness at the solid/solution interface.     

Facile synthesis of 5A zeolite from attapulgite clay for adsorption of <Emphasis Type="Italic">n</Emphasis>-paraffins

5A zeolites were facilely synthesized from attapulgite clay and sodium aluminate precursors. The optimum synthesis condition for 4A zeolite (Na-form) were H₂O/attapulgite ratio of 40:1 volume/mass, NaOH/attapulgite mass ratio of 2.35:1, the crystallization time was 4 h at 80–85 °C. The 4A zeolite was converted to related 5A zeolite (Ca-form) through ionic exchanges using calcium chloride solution with the Si/Al mole ratio of 1.3. SEM images demonstrated that as-synthesized 5A zeolites are ordered cubic crystals, average crystals length dimension is 1–2 μm. And the zeolites product had a specific surface area of 482 m² g^?1 and total pore volume of 0.274 cm³ g^?1. The static adsorption experiments showed that the equilibrium adsorption capacities of n-decane and n-pentadecane on produced 5A zeolite were 0.253 and 0.510 g g^?1, respectively. And the adsorption equilibrium time of n-decane and n-pentadecane on 5A zeolite were 45 and 60 min, respectively. The experimental adsorption data of n-decane and n-pentadecane on three zeolites could be properly fitted by the Langmuir–Freundlich isotherm model.     

Impact of poly(vinyl alcohol) adsorption on the surface characteristics of mixed oxide Mn<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>–SiO<Subscript>2</Subscript>

The poly(vinyl alcohol) (PVA) influence on the adsorption and electrokinetic properties of the mixed oxide Mn _x O _y –SiO₂/polymer solution system was examined. Three oxides differing with the Mn _x O _y contents were applied (0.2; 1 and 3 mmol/g SiO₂, respectively). The PVA with the molecular weight 100 kDa was characterized with the acetate groups content equal to 14 %. Adsorption, solid surface charge and zeta potential measurements were made as a function of solution pH (3–10). The obtained results showed that the PVA adsorption amount strongly depends on not only the solution pH, but also manganese oxide content on the mixed oxide surface. The higher solution pH value (or Mn _x O _y content) is, the higher polymer adsorption is obtained. The PVA addition to the solid suspension causes minimal changes of the mixed oxide surface charge density, whereas the zeta potential of solid particles increases significantly in the polymer presence.     

Ro-vibrating energy states of a diatomic molecule in an empirical potential

An approximate analytical solution of the Schrödinger equation is obtained to represent the rotational–vibrational (ro-vibrating) motion of a diatomic molecule. The ro-vibrating energy states arise from a systematical solution of the Schrödinger equation for an empirical potential (EP) V _±(r) = D _e {1 ? (?/δ)[coth (ηr)]^±1/1 ? (?/δ)}² are determined by means of a mathematical method so-called the Nikiforov–Uvarov (NU). The effect of the potential parameters on the ro-vibrating energy states is discussed in several values of the vibrational and rotational quantum numbers. Moreover, the validity of the method is tested with previous models called the semiclassical (SC) procedure and the quantum mechanical (QM) method. The obtained results are applied to the molecules H₂ and Ar₂.     

Fabrication and characterisation of a mixed oxide-covered mesh electrode composed of NiCo<Subscript>2</Subscript>O<Subscript>4</Subscript> and its capability of generating hydroxyl radicals during the oxygen evolution reaction in electrolyte-free water

A mixed oxide-covered mesh electrode composed of NiCo₂O₄ (MOME-NiCo₂O₄) was prepared on a stainless-steel substrate using thermal decomposition (slow-cooling rate method). Surface, bulk and electrochemical properties of MOME were studied using different techniques, namely scanning electron microscopy (SEM), X-ray diffraction (XRD), cyclic voltammetry (CV) with determination of the electrochemical porosity (?) and morphology factor (φ) parameters, quasi-stationary polarisation curves (PC) and electrochemical impedance spectroscopy (EIS). SEM images revealed a good coverage of the metallic wires by a compact oxide layer (absence of cracks). XRD analysis confirmed the formation of the spinel NiCo₂O₄ with the presence of NiO. The ‘in situ’ surface parameters denoted as ? and φ exhibited values of 0.39 and 0.33, respectively, revealing that the electrochemically active surface area is mainly confined to the ‘outer/external’ surface regions of the oxide layer. The PC was characterised by two Tafel slopes distributed in the low (b ₁ = 46 mV dec^?1) and high (b ₂ = 59 mV dec^?1) overpotential domains. The corresponding apparent exchange current densities were j ₀₍₁₎ = (3.43 ± 0.11) × 10^?6 A cm^?2 and j ₀₍₂₎ = (6.70 ± 0.08) × 10^?6 A cm^?2, respectively. The EIS study accomplished in the low-overpotential domain revealed a Tafel slope (b ₁) of 51 mV dec^?1. According to the spin-trapping reaction using N,N-dimethyl-p-nitrosoaniline (RNO), the MOME-NiCo₂O₄ electrode exhibited good performance for the generation of weakly adsorbed hydroxyl radicals (HO^?) during the OER in electrolyte-free water.     

Adsorption of trace thorium(IV) from aqueous solution by mono-modified β-cyclodextrin polyrotaxane using response surface methodology (RSM)

The adsorption of thorium(IV) was studied using a novel supramolecular polyrotaxane based on β-cyclodextrin derivatives. The effects of pH, contact time, Th(IV) initial concentration and adsorbents dosage on the adsorption of thorium(IV) by polyrotaxane were optimized using Box–Behnken design of response surface methodology. Analysis of variance and correlation coefficients showed that the predicted model was consistent with the experimental data well. The adsorption best fitted to the Langmuir model indicated that the adsorption process happened on homogeneous surface. The thermodynamic parameters (?G ⁰ < 0, ?H ⁰ > 0, ?S ⁰ > 0) demonstrated that the adsorption of Th(IV) ions onto polyrotaxane was spontaneous and endothermic.     

Enzymatic Hydrolysis of Black Liquor Xylan by a Novel Xylose-Tolerant,Thermostable β-Xylosidase from a Tropical Strain of <Emphasis Type="Italic">Aureobasidium pullulans</Emphasis> CBS 135684

From three cell-associated β-xylosidases produced by Aureobasidium pullulans CBS 135684, the principal enzyme was enriched to apparent homogeneity and found to be active at high temperatures (60–70 °C) over a pH range of 5–9 with a specific activity of 163.3 units (U) mg^?1. The enzyme was thermostable, retaining over 80% of its initial activity after a 12-h incubation at 60 °C, with half-lives of 38, 22, and 10 h at 60, 65, and 70 °C, respectively. Moreover, it was tolerant to xylose inhibition with a K _i value of 18 mM. The K _m and V _max values against p-nitrophenyl-β-d-xylopyranoside were 5.57 ± 0.27 mM and 137.0 ± 4.8 μmol min^?1 mg^?1 protein, respectively. When combining this β-xylosidase with xylanase from the same A. pullulans strain, the rate of black liquor xylan hydrolysis was significantly improved by up to 1.6-fold. The maximum xylose yield (0.812 ± 0.015 g g^?1 dry weight) was obtained from a reaction mixture containing 10% (w/v) black liquor xylan, 6 U g^?1 β-xylosidase and 16 U g^?1 xylanase after incubation for 4 h at 70 °C and pH 6.0.     

Theoretical and experimental study of the catalytic cathodic stripping square-wave voltammetry of chromium species

The electrocatalytic mechanism of Cr(III) reduction in the presence of diethylenetriaminepentaacetic acid (DTPA) and nitrate ions is studied theoretically and experimentally by using stripping square-wave voltammetry (SWV). Experimental curves are in excellent agreement with theoretical profiles corresponding to a catalytic reaction of second kind. This type of mechanism is equivalent to a CE mechanism, where the chemical reaction produces the electroactive species. Accordingly, the reaction of Cr(III)–H₂O–DTPA and \( {\mathrm{NO}}_3^{-} \) would produce the electroactive species Cr(III)–NO₃–DTPA and this last species would release \( {\mathrm{NO}}_2^{-} \) to the solution during the electrochemical step. In this regard, the complex of Cr(III)–DTPA would work as the catalyzer that allows the reduction of \( {\mathrm{NO}}_3^{-} \) to \( {\mathrm{NO}}_2^{-} \). Furthermore, it was found that the electrochemical reaction is quite irreversible, with a constant of k _s?=?9.4?×?10^?5 cm s^?1, while the constant for the chemical step has been estimated to be k _chem?=?1.3?×?10⁴ s^?1. Considering that the equilibrium constant is K?=?0.01, it is possible to estimate the kinetic constants of the chemical reaction as k ₁?=?1?×?10² s^?1 and k _?1?=?1.29?×?10⁴ s^?1. These values of k ₁ and k _?1 indicate that the exchange of water molecules by nitrate is fast and that the equilibrium favors the complex with water. Also, a value for the formal potential E°’?≈??1.1 V was obtained. The model used for simulating experimental curves does not consider the adsorption of reactants yet. Accordingly, weak adsorption of reagents should be expected.     

Apparent Molar Volumes of Aqueous Solutions of Magnesium Tetraborate from 283.15 to 363.15 K and 0.1 MPa

Densities for aqueous solutions of magnesium tetraborate MgB₄O₇(aq) at the molalities of (0.00556–0.03341) mol·kg^?1 were measured with an Anton Paar Digital vibrating-tube densimeter at temperature intervals of 5 K from 283.15 to 363.15 K and 0.1 MPa. Apparent molar volumes were obtained based on the experimental density data, and the 3D diagrams of the apparent molar volume (V _? ) of MgB₄O₇(aq) against temperature (T) and molality (m) were plotted. On the basis of the Vogel–Tamman–Fulcher equation, the coefficients of the correlation equation for densities of MgB₄O₇(aq) against temperature and molality were parameterized. According to the Pitzer ion-interaction model of the apparent molar volume, the temperature correlation equations of Pitzer single-salt parameters F(i,p,T)?=?a₀?+?a₁?×?T?+?a₂?×?T ²?+?a₃/T?+?a₄?×?ln(T)?+?a₅?×?T ³ (where T is temperature in Kelvin, a _i are model parameters) for MgB₄O₇ were obtained for the first time.     

Experimental investigation of radiocesium sorption on ceramic clay using a batch method

In this study, radiocesium sorption on ceramic clay was investigated as a function of particle size and initial ¹³⁷Cs concentration using a batch method. Ceramic clay samples taken from the Sö?üt(?nisar) clay deposit were composed of kaolinite, dickite and quartz. The equilibrium time and the liquid–solid ratio were determined as 60 min and 250 mL g^?1, respectively. The distribution coefficients (K _d) for variable liquid–solid ratio and the percentage adsorption (P _Ad) were calculated. The values of K _d and P _Ad ranged from 483 to 3165 mL g^?1 and 34–93%, respectively. The K _d and P _Ad values increased with increasing particle size, but decreased with increasing initial concentration. The sorption data were interpreted in terms of a Langmuir isotherm. The results indicated that the Sö?üt(?nhisar) ceramic clay has good sorption capacity for cesium.     

Saw-sedge <Emphasis Type="Italic">Cladium mariscus</Emphasis> as a functional low-cost adsorbent for effective removal of 2,4-dichlorophenoxyacetic acid from aqueous systems

For the first time in the published literature, a study is described concerning the use of the saw-sedge Cladium mariscus (C. mariscus) for adsorption of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous systems. Among the experiments carried out, the elemental composition of C. mariscus was determined (C = 48.0 %, H = 7.1 %, N = 0.95 %, S = 0.4 %), FTIR spectroscopic analysis was performed to confirm the chemical structure of the adsorbent, and porous structure parameters were measured: BET surface area (A _BET  = 0.6 m²/g), total pore volume (V _p  = 0.001 cm³/g) and average pore size (S _p  = 6.6 nm). It was shown that the effectiveness of removal of 2,4-D from aqueous systems using C. mariscus depends on parameters of the process: contact time, system pH, mass of sorbent, and temperature. Maximum adsorption was attained for a solution at pH = 3. Further increase in the alkalinity of the tested systems led to a reduction in the effectiveness of the process. The kinetic of adsorption of 2,4-D by C. mariscus was also determined, and thermodynamic aspects were investigated. The experimental data obtained correspond to a pseudo-second-order kinetic model of type 1. Additionally the negative values obtained for ΔHº indicate that the process is exothermic, and the negative values of ΔGº show it to be spontaneous. As the temperature of the system increases the spontaneity of adsorption is reduced, in accordance with the exothermic nature of the process.     

Enhanced lithium-ion intercalation and conduction of transparent tantalum oxide films by lithium addition with an atmospheric pressure plasma jet

An investigation is conducted on enhancing lithium-ion intercalation and conduction performance of transparent organo tantalum oxide (TaO _y C _z ) films, by addition of lithium via a fast co-synthesis onto 40 Ω/□ flexible polyethylene terephthalate/indium tin oxide substrates at the short exposed durations of 33–34 s, using an atmospheric pressure plasma jet (APPJ) at various mixed concentrations of tantalum ethoxide [Ta(OC₂H₅)₅] and lithium tert-butoxide [(CH₃)₃COLi] precursors. Transparent organo-lithiated tantalum oxide (Li _x TaO _y C _z ) films expose noteworthy Li⁺ ion intercalation and conduction performance for 200 cycles of reversible Li⁺ ion intercalation and deintercalation in a 1 M LiClO₄-propylene carbonate electrolyte, by switching measurements with a potential sweep from ?1.25 to 1.25 V at a scan rate of 50 mV/s and a potential step at ?1.25 and 1.25 V, even after being bent 360° around a 2.5-cm diameter rod for 1000 cycles. The Li⁺ ionic diffusion coefficient and conductivity of 6.2?×?10^?10 cm²/s and 6.0?×?10^?11 S/cm for TaO _y C _z films are greatly progressed of up to 9.6?×?10^?10 cm²/s and 7.8?×?10^?9 S/cm for Li _x TaO _y C _z films by co-synthesis with an APPJ.     

Synthesis,crystal structure,and thermodynamics of a high-nitrogen copper complex with <Emphasis Type="Italic">N</Emphasis>, <Emphasis Type="Italic">N</Emphasis>-bis-(1(2)H-tetrazol-5-yl) amine

A new high-nitrogen complex [Cu(Hbta)₂]·4H₂O (H₂bta = N,N-bis-(1(2)H-tetrazol-5-yl) amine) was synthesized and characterized by elemental analysis, single crystal X-ray diffraction and thermogravimetric analyses. X-ray structural analyses revealed that the crystal was monoclinic, space group P2(1)/c with lattice parameters a = 14.695(3) Å, b = 6.975(2) Å, c = 18.807(3) Å, β = 126.603(1)°, Z = 4, D _c = 1.888 g cm^?3, and F(000) = 892. The complex exhibits a 3D supermolecular structure which is built up from 1D zigzag chains. The enthalpy change of the reaction of formation for the complex was determined by an RD496–III microcalorimeter at 25 °C with the value of ?47.905 ± 0.021 kJ mol^?1. In addition, the thermodynamics of the reaction of formation of the complex was investigated and the fundamental parameters k, E, n, \( \Updelta S_{ \ne }^{{{\uptheta}}} \), \( \Updelta H_{ \ne }^{{{\uptheta}}} \), and \( \Updelta G_{ \ne }^{{{\uptheta}}} \) were obtained. The effects of the complex on the thermal decomposition behaviors of the main component of solid propellant (HMX and RDX) indicated that the complex possessed good performance for HMX and RDX.     

Synthesis,crystal structure and fungicidal activity of 1-(4-chlorophenyl)-2-(5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)ethanone

A novel bis-heterocyclic compound was synthesized and characterized. The crystal structure of the title compound (C₂₂H₂₀ClN₅OS, Mr = 437.94) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 with a = 8.646 (2), b = 9.148 (3), c = 14.540 (4) Å, α = 94.422 (4), β = 98.500 (4), γ = 102.823 (4)°, V = 1101.8 (5) Å³, Z = 2, F(000) = 312, Dc = 1.320 g/cm³, μ = 0.2900 mm^?1, the final R ₁ = 0.041000 and wR ₂ = 0.1160 for 2675 observed reflections with I > 2σ(I). A total of 5623 reflections were collected, of which 3866 were independent (R _int = 0.019000). The fungicidal activity of title compound was determined, the results showed the title compound displayed moderate fungicidal activity against G. zeae Petch, Phytophthora infestans (Mont.) de Bary, Botryosphaeria berengeriana f. sp. piricola (Nose) koganezawa et Sakuma, Fusarium oxysporum f.sp. cucumerinum, and Cercospora arachidicola.     

Prereforming of <Emphasis Type="Italic">n</Emphasis>-tetradecane over Ce-promoted 50 wt% Ni/MgO–Al<Subscript>2</Subscript>O<Subscript>3</Subscript> catalyst with high coke resistance

The effect of Ce-promotion on 50 wt% Ni-based catalysts during the prereforming of n-tetradecane and its optimum content were investigated. The Ni catalyst was synthesized by deposition–precipitation method. Next, various amounts of Ce (0–13 wt%) were loaded on the Ni catalyst by impregnation. The characteristics of the prepared catalysts were analyzed by XRD, H₂-TPR, BET, BJH, and H₂-chemisorption analyses. The prepared catalysts were tested under the prereforming conditions (temperature = 400 °C, GHSV = 3000 h^?1, and S/C = 3 and 4). The Ni catalyst was easily deactivated under the following conditions: temperature = 400 °C, GHSV = 3000 h^?1, and S/C = 4. The stability of all Ce-promoted Ni catalysts was improved as compared to that of the Ni catalyst. Among the Ce-promoted catalysts, 5 wt% Ce/50 wt% Ni/MgO–Al₂O₃ catalyst showed excellent stability even under the severe condition of S/C = 3. SEM, TEM, and TG analyses were performed in order to identify the main factor responsible for the rapid deactivation of the Ni catalyst. In the case of 0Ce/50Ni, Ni particles were encapsulated by many folds of coke and it was related to the rapid catalyst deactivation. However, after Ce promoted on the Ni catalyst, the thickness of the coke layers and the number of encapsulated Ni particles decreased and the deposited amount of coke on the catalyst also decreased.     

Preparation,characterization and crystal structures of metal(II) tetraza macrocyclic complexes with organic co-ligands

The complexes [Ni(L1)(pyc)₂]·2H₂O (1) (L1 = C-meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane; Hpyc = pyrazinecarboxylic acid) and [Cu(L2)(H-cpdc)] (2) (L2 = 3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,0^1.18,0^7.12]docosane; H₂-cpdc = cyclopropanedicarboxylic acid) have been synthesized and structurally characterized. The crystal structure of complex 1 shows a distorted octahedral coordination geometry around the nickel(II) center, with four secondary amines in the equatorial positions and two nitrogen atoms of the pyc^? ligands in the trans positions. In complex 2, the coordination environment around the copper(II) center is a Jahn–Teller distorted octahedron with four Cu–N bonds and two axial Cu–O bonds. The electronic spectra, electrochemical and TGA behavior of the complexes are significantly affected by the nature of the axial pyc^? and H-cpdc^? ligands.     

Kinetics of Na|CF<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> and Li|CF<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> systems

Properties of CF _x /Li and CF _x /Na cells were examined while using galvanostatic charging/discharging, electrochemical impedance spectroscopy and scanning electron microscopy (SEM). The capacity during the first cycle was as high as ca. 1000 mAh g^?1. Such an electrode is suitable for primary CF _x /Li and CF _x /Na batteries. SEM images of CF _x cathode showed that during discharging it was transformed into amorphous carbon and LiF or NaF crystals (of diameter of ca. 5–20 μm). These systems (C?+?LiF or C?+?NaF) cannot be reversibly converted back into CF _x /Li or CF _x /Na, respectively. Exchange current densities are between 10^?7 Acm^?2 and 10^?9 Acm^?2 when working with LiPF₆ and NaPF₆ electrolytes (1.12?×?10^?7 Acm^?2 and 6.82?×?10^?9 Acm^?2, respectively). Those values are low and indicate that the charge transfer process may be the rate-determining step. Activation energies for the charge transfer process were 57 and 72 kJ mol^?1 for CF _x /LiPF₆ and CF _x /NaPF₆ systems, respectively. Higher activation energy barrier for the CF/Na⁺?+?e^??→?C?+?NaF reaction results in lower observed exchange current density in comparison to the system with lithium ions.     

Structure,bioactivity and theoretical study of 1-cyano-<Emphasis Type="Italic">N</Emphasis>-p-tolylcyclo-propanecarboxamide

A novel cyclopropane derivative, 1-cyano-N-p-tolylcyclopropanecarboxamide (C₁₂H₁₂N₂O, Mr = 200.24) was synthesized and its structure was studied by X-ray diffraction, FTIR, ¹H and ¹³C NMR spectrum and MS. The crystals are monoclinic, space group P2_1/c with a = 7.109 (4), b = 13.758 (7), c = 11.505 (6) Å, α = 90.00, β = 102.731 (8), γ = 90.00 °, V = 1097.6 (9) ų, Z = 4, F(000) = 312, D _c  = 1.212 g/cm³, μ = 0.0800 mm^?1, the final R = 0.0490 and wR = 0.1480 for 1,375 observed reflections with I > 2σ(I). A total of 6,109 reflections were collected, of which 2,290 were independent (R _int = 0.0290). Theoretical calculation of the title compound was carried out with HF/6-31G (d,p), B3LYP/6-31G (d,p), MP2/6-31G (d,p). The full geometry optimization was carried out using 6-31G(d,p) basis set, and the frontier orbital energy. Atomic net charges were discussed, and the structure-activity relationship was also studied. The preliminary biological test showed that the synthesized compound is bioactive against the KARI of Escherichia coli.