Mixture Of Benzaldehyde Research Articles

Study of molecular interaction between benzaldehyde and methanol using microwave dielectric relaxation spectroscopy and radial distribution function

A microwave dielectric relaxation study was conducted for mixtures of benzaldehyde (BZ) and methanol (MeOH) over a frequency range of 200 MHz to 20 GHz at seven different temperatures, ranging from 293.15 K to 323.15 K. The dielectric relaxation parameters, obtained through a fitting process, were used to examine their dependence on concentration and temperature. Thermodynamic parameters, such as Gibbs free energy (ΔG), molar enthalpy of activation (ΔH), and molar entropy of activation (ΔS), were evaluated using the temperature dependence of the dipolar relaxation time. The study provided valuable insights into the molecular interactions and dynamic behavior of the components in the binary mixture system. Additionally, a molecular dynamics (MD) simulation study was conducted on the binary mixture of BZ and MeOH to determine the Radial Distribution Function (RDF) and coordination number for different pairs of molecules and atoms, which revealed information about the binding and arrangement of the local structure.

Water-soluble arylhydrazone complexes based on Mn(II) and Cu(II) as catalysts for liquid-phase toluene oxidation

Novel hydrosoluble coordination compounds based on arylhydrazones of β-diketones and bearing first row transition metals, namely [Mn(μ-1κO1,2κO2-HL1)2(H2O)2]n (1) and [Cu(κO1O2N-L2)(DEA)] (2; DEA = diethanolamine), were synthesised and characterized. Their structural features were investigated using single crystal X-ray diffraction. The catalytic performance of the complexes was explored for liquid phase oxidation of toluene in homogeneous medium using aqueous tert‑butyl hydroperoxide (TBHP) and hydrogen peroxide (H2O2) as oxidants. Both catalysts demonstrated activity, producing a mixture of benzaldehyde, benzyl alcohol and benzoic acid. Under optimized conditions, in the presence of catalysts 1 and using an aqueous TBHP solution as oxidant, the oxidation of toluene yielded an overall 42.6 % of oxygenated products. Contrary to what has been regularly reported regarding selectivity for benzaldehyde, benzoic acid was the predominant product in this study (71 %).

Thermoacoustical study of intermolecular interactions in binary liquid mixtures of benzaldehyde with methanol and ethanol

Density (ρ) and ultrasonic velocity (u) for the binary mixtures of benzaldehyde with methanol and ethanol have been observed experimentally at 293, 303 and 313 K over the different compositions. The data so obtained was employed for the computation of specific heat ratio (γ), heat capacity (CP), effective Debye temperature (θD) and pseudo-Grüneisen parameter (Γ) excess pseudo-Grüneisen parameter (ΓE), excess molar volume (VmE) and excess isentropic compressibility (Δks) which were further endorsed to the Redlich-Kister polynomial equation. Excess parameters were graphed with the varying mole fraction of benzaldehyde and further considered for examining the nature and extent of molecular interaction in these two types of binary mixtures. The excess parameters with negative values in the observations were elaborated in terms of interaction between molecules of the constituents of the mixtures. The observed ultrasonic velocity and density were also fitted in first order polynomial equation. This research proves that the interaction between benzaldehyde and methanol is stronger than benzaldehyde and ethanol.

Dielectric spectroscopy and molecular dynamic simulation study of binary mixtures of benzaldehyde and methanol at 303.15 K

The complex permittivity spectra in the frequency range of 20 Hz to 2 MHz for benzaldehyde (BZ), methanol (MeOH) and their binary mixtures at 303.15 K temperature are investigated. To understand the molecular behavior and relaxation processes under varied condition of concentrations of BZ in MeOH, various formalisms namely complex impedance and complex ac conductivity derived from complex permittivity spectra have been investigated and linked. Excess static permittivity and Kirkwood correlation factor have been used to comprehend the H-bond dynamics, and are correlated to MD Simulation. The electronic polarizability and molar volume were determined with the help of density and refractive index of the mixtures. The molecular interaction at atomistic level of several binary mixtures is examined using molecular dynamic (MD) simulation. Linkage dynamics of H-bonds, their length, and dc conductivity of the mixture solutions all contribute to a better knowledge of molecular interaction.

Evaluation of Height Equivalent Theoretical Plate of Packing Distillation Column for Benzaldehyde Purification Processing

This study analyzes the literature review of the techniques for estimating Height Equivalent Theoretical Plate (HETP) values for various packing structure models, ranging from theoretical to semi-empirical to shortcut methods. Packing structures of various meshes and shapes were studied on the purification of benzaldehyde from the mixture of benzaldehyde and cinnamaldehyde. The packing structures M-50, M-80, O-80, and S-80 were estimated using Fenske’s approach as 0.052, 0.053, 0.045, and 0.056, respectively. Experiment data and simulation result obtained by commercial software were utilized to validate the packing's HETP value. A pilot of the vacuum batch distillation system was fabricated including a column filled with packing structures. The results indicated that the HETP value between experiment and simulation is within 0.6 percent deviation. On the pilot scale, the results of the benzaldehyde purifying were validated in a batch distillation system with the O-80 packing structure. This system will be developed for the larger scale, and it will practical.

Dielectric study of mixtures of benzaldehyde and methanol at 293.15 K temperature

Complex dielectric permittivity ε∗ω=ε'ω-jε"ω of benzaldehyde, methanol and their mixtures of varying range 20 Hz to 2 MHz at 293.15 K temperature. The measured value of ε∗ω are used to evaluate electrical properties such as complex modulus M*(ω) and complex impedance Z*(ω). Different relaxation times like, ionic conductivity relaxation time τσ and electrode polarization relaxation time τEP are also determined. The value of τσand τEP are found to increase with an increase of the concentration of benzaldehyde in methanol. Frequency and concentration dependent behaviour of the complex relative dielectric functionε∗ω, complex modulus M*(ω) and complex impedance Z*(ω) of benzaldehyde, methanol and their binary mixtures are analysed.

Homogeneous oxidation reactions catalysed by in situ-generated triazolylidene copper(I) complexes

Four new Cu complexes bearing triazolylidene ligands 1-(R)-3-methyl-4-phenyl-1H-1,2,3-triazol-3-ium-5-yl: R = phenyl (2a), mesitylenyl (2b), propyl (2c), hexyl (2d) (NHC) were synthesised in high yields. Characterisation by spectroscopic and analytical methods confirmed the molecular composition of the complexes as NHC–Cu-I. The complexes 2(a–d) bearing NHC wingtip variations were tested as in situ-generated catalysts for homogeneous oxidation catalysis with H2O2 as oxidant. The in situ technique was adopted for ease of application and to circumvent the poor stability of the complexes in solution. The results showed that the NHC–Cu-I complexes are capable of initiating oxidation reactions, yielding ketones/aldehydes as dominant products for the oxidation of alkanes under optimised reaction conditions, with complexes bearing aliphatic N-substituents showing the highest catalytic activities. Oxidation of toluene with 2c resulted in a mixture of benzaldehyde and benzyl alcohol as the main products. Also, 2c catalysed the oxidation of n-octane, yielding a mixture of mainly C-8 oxidation products with over 75% selectivity for the isomeric octanones. Analysis of regioselectivity indicated that the internal $${\text{C}}_{{sp^{3} }}$$ –H bonds of n-octane [especially C(2)] are more reactive than the terminal ones.

Recovery of Poly Ethylene Amine Nano Cerium Methoxy Bohrohydride Reagent: A New Class of Polymeric Reducing Agent

Polyethylene amine functionalized with boron hydride Nano-Cerium was used as reactive polymer revival. The reagent was found to be efficient and selective in the reduction of aldehyde sand ketones to the corresponding alcohols in high yields at room temperature. The re-agent exhibited good chemo selectivity in the reduction of aldehyde sand ketones. In the competitive reduction of a 1:1 molar mixture of benzaldehyde. Benzaldehyde was selectively reduced to benzyl alcohol. The spent resin could be recycled by treating with sodium borohydride. The recycled resin was used several times without much loss in chemical reactivity and mechanical stability. The Poly Ethyleneamine-Cerium Methoxy Bohrohydride was found to be more efficient than was the Merrifield resin in the preparation of the reagent as well as in the reduction reactions.

Crystal structure of (E)-4-benzyl-idene-6-phenyl-1,2,3,4,7,8,9,10-octa-hydro-phenanthridine.

The preparation of the title compound, C26H25N, was achieved by the condensation of an ethano-lic mixture of benzaldehyde, cyclo-hexa-none and ammonium acetate in a 2:1:1 molar ratio. There are two crystallographically independent mol-ecules in the asymmetric unit. The two cyclo-hexyl rings adopt an anti-envelope conformation with the benzyl moiety adopting a cis conformation with respect to the nitro-gen atom of the phenanthridine segment. In the crystal, mol-ecules are linked through C-H⋯N inter-actions into hydrogen-bonded chains that are further arranged into distinct layers by weak offset π-π inter-actions.

RETRACTED ARTICLE: Density, viscosity and speed of sound of benzaldehyde with benzene at 303.15, 308.15, and 313.15 K

The values of density, viscosity and speed of sound for the binary liquid mixture of Benzaldehyde with Benzene were measured over the entire range of composition at 303.15, 308.15, and 313.15 K. These values are used to calculate the excess molar volume (VE), deviation in viscosity (Δη), deviation in speed of sound (ΔU), deviation in isentropic compressibility (Δβs), excess internal pressure (Δπ), excess intermolecular free length (ΔLf), excess free volume (VEf) and excess acoustic impedance (ΔZ). McAllister’s three-body interaction model is used for correlating Kinematic Viscosity of binary mixtures. The excess values were correlated using the Redlich–Kister polynomial equation to obtain their coefficients and standard deviations. The thermophysical properties (density, viscosity, and speed of sound) under the study were fit to the Jouyban–Acree model.

Phytochemicals from Mangifera pajang Kosterm and their biological activities.

BackgroundMangifera pajang Kosterm is a plant species from the mango family (Anacardiaceae). The fruits are edible and have been reported to have high antioxidant content. However, the detailed phytochemical studies of the plant have not been reported previously. This study investigates the phytochemicals and biological activities of different parts of Mangifera pajang.MethodsThe plant samples were extracted with solvents of different polarity to obtain the crude extracts. The isolated compounds were characterized using spectroscopic methods. The extracts and isolated compounds were subjected to cytotoxicity tests using human breast cancer (MCF-7), human cervical cancer (HeLa) and human colon cancer (HT-29) cells. The free radical scavenging activity test was conducted using the DPPH assay. Antimicrobial activity tests were carried out by using the disc diffusion method.ResultsPhytochemical investigation on the kernel, stem bark and leaves of Mangifera pajang led to the isolation of methyl gallate (1), mixture of benzaldehyde (2) and benzyl alcohol (3), mangiferonic acid (4), 3β-hydroxy-cycloart-24-ene-26-oic acid (5), 3β,23-dihydroxy-cycloart-24-ene-26-oic acid (6), lupeol(7) lupenone(8), β-sitosterol(9), stigmasterol(10), trans-sobrerol(11) and quercitrin (12). Crude ethyl acetate and methanol extracts from the kernel indicated strong cytotoxic activity towards MCF-7 and HeLa cells with IC50 values of less than 10 μg/mL, while petroleum ether, chloroform and ethyl acetate extracts of the stem bark showed strong to moderate activity against MCF-7, HeLa and HT-29 cancer cell lines with IC50 values ranging from 5 to 30 μg/mL. As for the antimicrobial assays, only the ethyl acetate and methanol extracts from the kernel displayed some inhibition against the microbes in the antibacterial assays. The kernel extracts showed highest free radical scavenging activity with IC50 values of less than 10 μg/mL, while the ethyl acetate and methanol extracts of leaves displayed only weak activity in the DPPH assays.ConclusionsPhytochemical investigations on various parts of Mangifera pajang have identified terpenoids and a flavonol derivative as major constituents. Bioassay studies have indicated that the crude extracts and isolated compounds have potential as naturally-derived anticancer and antimicrobial agents, besides possess high free radical scavenging activity.

Iron(II) Catalysis in Oxidation of Hydrocarbons with Ozone in Acetonitrile

Oxidation of alcohols, ethers, and sulfoxides by ozone in acetonitrile is catalyzed by submillimolar concentrations of Fe(CH3CN)62+. The catalyst provides both rate acceleration and greater selectivity toward the less oxidized products. For example, Fe(CH3CN)62+-catalyzed oxidation of benzyl alcohol yields benzaldehyde almost exclusively (>95%), whereas the uncatalyzed reaction generates a 1:1 mixture of benzaldehyde and benzoic acid. Similarly, aliphatic alcohols are oxidized to aldehydes/ketones, cyclobutanol to cyclobutanone, and diethyl ether to a 1:1 mixture of ethanol and acetaldehyde. The kinetics of oxidation of alcohols and diethyl ether are first-order in [Fe(CH3CN)62+] and [O3] and independent of [substrate] at concentrations greater than ∼5 mM. In this regime, the rate constant for all of the alcohols is approximately the same, kcat = (8 ± 1) × 104 M–1 s–1, and that for (C2H5)2O is (5 ± 0.5) × 104 M–1 s–1. In the absence of substrate, Fe(CH3CN)62+ reacts with O3 with kFe = (9.3 ± 0.3) × 104 M–...

Co-exposure with fullerene may strengthen health effects of organic industrial chemicals.

In vitro toxicological studies together with atomistic molecular dynamics simulations show that occupational co-exposure with C60 fullerene may strengthen the health effects of organic industrial chemicals. The chemicals studied are acetophenone, benzaldehyde, benzyl alcohol, m-cresol, and toluene which can be used with fullerene as reagents or solvents in industrial processes. Potential co-exposure scenarios include a fullerene dust and organic chemical vapor, or a fullerene solution aerosolized in workplace air. Unfiltered and filtered mixtures of C60 and organic chemicals represent different co-exposure scenarios in in vitro studies where acute cytotoxicity and immunotoxicity of C60 and organic chemicals are tested together and alone by using human THP-1-derived macrophages. Statistically significant co-effects are observed for an unfiltered mixture of benzaldehyde and C60 that is more cytotoxic than benzaldehyde alone, and for a filtered mixture of m-cresol and C60 that is slightly less cytotoxic than m-cresol. Hydrophobicity of chemicals correlates with co-effects when secretion of pro-inflammatory cytokines IL-1β and TNF-α is considered. Complementary atomistic molecular dynamics simulations reveal that C60 co-aggregates with all chemicals in aqueous environment. Stable aggregates have a fullerene-rich core and a chemical-rich surface layer, and while essentially all C60 molecules aggregate together, a portion of organic molecules remains in water.

Large-scale solvothermal synthesis of fluorescent carbon nanoparticles

The large-scale production of high-quality carbon nanomaterials is highly desirable for a variety of applications. We demonstrate a novel synthetic route to the production of fluorescent carbon nanoparticles (CNPs) in large quantities via a single-step reaction. The simple heating of a mixture of benzaldehyde, ethanol and graphite oxide (GO) with residual sulfuric acid in an autoclave produced 7 g of CNPs with a quantum yield of 20%. The CNPs can be dispersed in various organic solvents; hence, they are easily incorporated into polymer composites in forms such as nanofibers and thin films. Additionally, we observed that the GO present during the CNP synthesis was reduced. The reduced GO (RGO) was sufficiently conductive (σ ≈ 282 S m−1) such that it could be used as an electrode material in a supercapacitor; in addition, it can provide excellent capacitive behavior and high-rate capability. This work will contribute greatly to the development of efficient synthetic routes to diverse carbon nanomaterials, including CNPs and RGO, that are suitable for a wide range of applications.

Reactivity of an Iron–Oxygen Oxidant Generated upon Oxidative Decarboxylation of Biomimetic Iron(II) α-Hydroxy Acid Complexes

Three biomimetic iron(II) α-hydroxy acid complexes, [(Tp(Ph2))Fe(II)(mandelate)(H2O)] (1), [(Tp(Ph2))Fe(II)(benzilate)] (2), and [(Tp(Ph2))Fe(II)(HMP)] (3), together with two iron(II) α-methoxy acid complexes, [(Tp(Ph2))Fe(II)(MPA)] (4) and [(Tp(Ph2))Fe(II)(MMP)] (5) (where HMP = 2-hydroxy-2-methylpropanoate, MPA = 2-methoxy-2-phenylacetate, and MMP = 2-methoxy-2-methylpropanoate), of a facial tridentate ligand Tp(Ph2) [where Tp(Ph2) = hydrotris(3,5-diphenylpyrazole-1-yl)borate] were isolated and characterized to study the mechanism of dioxygen activation at the iron(II) centers. Single-crystal X-ray structural analyses of 1, 2, and 5 were performed to assess the binding mode of an α-hydroxy/methoxy acid anion to the iron(II) center. While the iron(II) α-methoxy acid complexes are unreactive toward dioxygen, the iron(II) α-hydroxy acid complexes undergo oxidative decarboxylation, implying the importance of the hydroxyl group in the activation of dioxygen. In the reaction with dioxygen, the iron(II) α-hydroxy acid complexes form iron(III) phenolate complexes of a modified ligand (Tp(Ph2)*), where the ortho position of one of the phenyl rings of Tp(Ph2) gets hydroxylated. The iron(II) mandelate complex (1), upon decarboxylation of mandelate, affords a mixture of benzaldehyde (67%), benzoic acid (20%), and benzyl alcohol (10%). On the other hand, complexes 2 and 3 react with dioxygen to form benzophenone and acetone, respectively. The intramolecular ligand hydroxylation gets inhibited in the presence of external intercepting agents. Reactions of 1 and 2 with dioxygen in the presence of an excess amount of alkenes result in the formation of the corresponding cis-diols in good yield. The incorporation of both oxygen atoms of dioxygen into the diol products is confirmed by (18)O-labeling studies. On the basis of reactivity and mechanistic studies, the generation of a nucleophilic iron-oxygen intermediate upon decarboxylation of the coordinated α-hydroxy acids is proposed as the active oxidant. The novel iron-oxygen intermediate oxidizes various substrates like sulfide, fluorene, toluene, ethylbenzene, and benzaldehyde. The oxidant oxidizes benzaldehyde to benzoic acid and also participates in the Cannizzaro reaction.

Density, Viscosity, Sound Speed, and Thermoacoustical Parameters of Benzaldehyde with Chlorobenzene or Nitrobenzene at 303.15 K, 308.15 K, and 313.15 K

The values of the density, viscosity, and speed of sound for binary liquid mixtures of benzaldehyde with chlorobenzene or nitrobenzene have been measured over the entire range of composition at (303.15, 308.15, and 313.15) K. These values have been used to calculate the excess molar volume (\(V^\mathrm{E}\)), and excess free volume (\(V_\mathrm{f}^\mathrm{E}\)). McAllister’s three-body interaction model is used for correlating the kinematic viscosity of binary mixtures. The thermophysical properties (density, viscosity, and ultrasonic velocity) under study were fit to the Jouyban–Acree model.

Molecular Interactions of Benzaldehyde with Benzene at 303.15, 308.15 and 313.15 K and a Pressure of 0.1 MPa

The values of density, viscosity and speed of sound for the binary liquid mixture of benzaldehyde with benzene have been measured over the entire range of composition at 303.15, 308.15 and 313.15 K. These values have been used to calculate the excess molar volume (V E ), deviation in viscosity (�� ), deviation in speed of sound ( �U), deviation in isentropic compressibility ( ��s), excess internal pressure ( ��), excess intermolecular free length ( �Lf), excess free volume (V f E ) and excess acoustic impedance ( �Z). McAllister's three body interaction model is used for correlating kinematic viscosity of binary mixtures. The excess values were correlated using the Redlich-Kister polynomial equation to obtain their coefficients and standard deviations. The thermophysical properties (density, viscosity and speed of sound) under the study were fit to the Jouyban-Acree model.

Thermophysical and thermoacoustical properties of benzaldehyde mixtures with ethylbenzene at 303.15, 308.15, and 313.15 K and a pressure of 0.1 MPa

Ultrasound velocity (u), density (ρ) and viscosity (η) measurements of benzaldehyde + ethylbenzene mixtures have been carried out at 303.15, 308.15, and 313.15 K. These values have been used to calculate the excess molar volume (V E), deviation in viscosity (δη), and deviation in isentropic compressibility (δβs), deviations in ultrasound velocity (δu), excess free volume (δV f), excess intermolecular free length (δL f) and excess Gibbs free energy of activation of viscous flow (δG E). McAllister’s three body interaction model is used for correlating kinematic viscosity of binary mixtures. The excess values were correlated using the Redlich-Kister polynomial equation to obtain their coefficients and standard deviations. The thermophysical properties under the study were fit to the Jouyban-Acree model. The observed variation of these parameters helps in understanding the nature of interactions in these mixtures. Further, theoretical values of the ultrasound speed were evaluated using theories and empirical relations.

Thermo-physical properties of the binary mixture of benzaldehyde with bromobenzene at 303.15, 308.15, and 313.15 K

The values of density, viscosity, and ultrasonic velocity for the binary liquid mixture of benzaldehyde with bromobenzene have been measured over the entire range of composition at 303.15, 308.15, and 313.15 K. These values have been used to calculate the excess molar volume (V E), deviation in viscosity (Δη), deviation in velocity (∆U), deviation in isentropic compressibility (∆β s), excess internal pressure (∆π), excess intermolecular free length (∆L f), and excess acoustic impedance (∆Z). McAllister’s three-body-interaction model is used for correlating kinematic viscosity of binary mixtures. The excess values were correlated using the Redlich–Kister polynomial equation to obtain their coefficients and standard deviations. The thermo-physical properties (density, viscosity, and ultrasonic velocity) under the study were fitted to the Jouyban–Acree model.

Infrared absorption of gaseous benzoylperoxy radical C6H5C(O)OO recorded with a step-scan Fourier-transform spectrometer

A step-scan Fourier-transform infrared spectrometer coupled with a multipass absorption cell was utilized to monitor the transient species produced in gaseous reactions of benzoyl radical, C(6)H(5)CO, with O(2). C(6)H(5)CO was produced either from photolysis of acetophenone, C(6)H(5)C(O)CH(3), at 248 nm, or from photolysis of a mixture of benzaldehyde, C(6)H(5)CHO, and Cl(2) at 355 nm. Two intense bands near 1830 and 1226 cm(-1) are assigned to the C=O stretching (ν(6)) and the C-C stretching mixed with C-H deformation (ν(13)) modes, and two weaker bands near 1187 and 1108 cm(-1) are assigned to the ν(14) (C-H deformation) and ν(16) (O-O stretching /C-H deformation) modes of C(6)H(5)C(O)OO, the benzoylperoxy radical. These observed vibrational wave numbers and relative infrared intensities agree with those reported for syn-C(6)H(5)C(O)OO isolated in solid Ar and values predicted for syn-C(6)H(5)C(O)OO with the B3LYP/cc-pVTZ method. The simulated rotational contours of the two intense bands based on rotational parameters predicted with the B3LYP∕cc-pVTZ method fit satisfactorily with experimental results.