Advances in Physical Chemistry

Entropy data are reported using different calculation methods for internal rotors on n -heptane, 2-methylhexane, and 2,3-dimethylpentane and on the different radical sites of each species corresponding to the loss of a hydrogen atom for temperatures between 298 and 1500 K. Structures, moments of inertia, vibration frequencies, and internal rotor potentials are calculated at the B3LYP/6-31G(d,p) level of theory. Comparisons with experimental literature data suggest limitations inuse of the rigid-rotor harmonic-oscillator (HO) approximation and advantages to the use of internal rotation contributions for entropy relative to torsion frequencies. The comparisons suggest the need to include contributions from all internal rotors where the barriers are at or below those of the above molecules. Calculation of entropy from the use of internal rotor contributions provides acceptable approximations to available literature values. Entropy values for radicals corresponding to carbon sites on these hydrocarbons are presented.

Jason M. Hudzik

Joseph W. Bozzelli

Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms

计算的n-庚烷、2-甲基己烷、2,3-二甲基戊烷及氢原子损失产生的自由基的熵

The waste of palm branches (PB) was tested for its ability to remove chromium (VI) from aqueous solution by batch and column experiments. Palm branches chemically modified with an oxidizing agent (sulphuric acid) then coated with chitosan and surfactant (hexadecyl trimethyl ammonium bromide surfactant, HDTMA), respectively, were carried out to improve the removal performance of PB. The results of their Cr (VI) removal performances are pH dependent. The adsorption data could be well interpreted by the Langmuir, Freundlich, and Flory-Huggins isotherm models. The maximum adsorption capacity obtained from the Langmuir model for the chitosan coated oxidized palm branches is 55 mg/mg. The adsorption process could be described by pseudo-second-order kinetic model. The intraparticle diffusion study revealed that film diffusion might be involved. The biosorbents were successfully regenerated using 1 M HCL solution.

Mona A. Shouman

Nady A. Fathy

Soheir A. Khedr

Amina A. Attia

Comparative Biosorption Studies of Hexavalent Chromium Ion onto Raw and Modified Palm Branches

原始和改性棕榈枝对六价铬离子的比较生物吸附研究

Physical and chemical arguments for the recently discussed materials-related Lattice Compatibility Theory are presented. The discussed arguments are based on some differences of Mn ions incorporation kinetics inside some compounds. These differences have been evaluated and quantified in terms of alteration of bandgap edges, magnetic patterns, and Faraday effect.

K. Boubaker

The Lattice Compatibility Theory LCT: Physical and Chemical Arguments from the Growth Behavior of Doped Compounds in terms of Bandgap Distortion and Magnetic Effects

晶格兼容性理论LCT：从掺杂化合物的生长行为出发，基于带隙畸变和磁效应的物理化学论证

Densities and viscosities have been determined for binary mixtures of 1-iodobutane with benzene, toluene, o -xylene, m -xylene, p -xylene, and mesitylene at 303.15, 308.15, and 313.15 K for the entire composition range at atmospheric pressure. The excess molar volumes, , deviations in viscosity, Δ η , and excess Gibbs’ free energy of activation flow, Δ have been calculated from the experimental values. The experimental data were fitted to Redlich-Kister polynomial equation. The variations of these parameters with composition of the mixtures and temperature have been discussed in terms of molecular interactions occurring in these mixtures. Further, the viscosities of these binary mixtures were calculated theoretically from their corresponding pure component data by using empirical relations like Bingham, Arrhenius and Eyring, Kendall and Munroe, Hind, Katti and Chaudhari, Grunberg and Nissan, and Tamura and Kurata. Comparison of various interaction parameters has been expressed to explain the intermolecular interactions between iodobutane and selected hydrocarbons.

Sangita Sharma

Khushbu Thakkar

Paras Patel

Madhuresh Makavana

Volumetric, Viscometric and Excess Properties of Binary Mixtures of 1-Iodobutane with Benzene, Toluene, o-Xylene, m-Xylene, p-Xylene, and Mesitylene at Temperatures from 303.15 to 313.15 K

1-碘丁烷与苯、甲苯、邻二甲苯、间二甲苯、对二甲苯和均三甲苯二元混合物的体积、粘度和过量性质在303.15至313.15 K温度下的研究

FTIR spectroscopy was used to investigate the alterations of the vibration bands in the mid-infrared region of Polyethylene oxide in aqueous solution at 25 mg/mL concentration under exposure up to 4 h to a static magnetic field at 200 mT. FTIR spectroscopic analysis of PEO solution in the range 3500–1000 cm −1 evidenced the stretching vibrations of ether band, C–H symmetric-antisymmetric and bending vibrations of methylene groups, and the C–O–C stretching band. A significant decrease in intensity of symmetric and asymmetric stretching CH 2 vibration bands occurred after 2 h and 4 h of exposure, followed by a significant decrease in intensity of scissoring bending in plane CH 2 vibration around 1465 cm −1 . Finally, the C–O–C stretching band around 1080 cm −1 increased in intensity after 4 h of exposure. This result can be attributed to the increase of formation of the intermolecular hydrogen bonding that occurred in PEO aqueous solution after SMF exposure, due to the reorientation of PEO chain after exposure to SMF. In this scenario, the observed decrease in intensity of CH 2 vibration bands can be understood as well considering that the reorientation of PEO chain under the applied SMF induces PEO demicellization.

Emanuele Calabrò

Salvatore Magazù

Demicellization of Polyethylene Oxide in Water Solution under Static Magnetic Field Exposure Studied by FTIR Spectroscopy

静磁场暴露下水溶液中聚氧化乙烯的解离作用研究——傅里叶变换红外光谱分析

By using the Rayleigh-Schrödinger perturbation theory the rovibrational wave function is expanded in terms of the series of functions <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">0</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">1</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">2</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:mo>…</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">n</mml:mi></mml:mrow></mml:msub></mml:math>, where <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M2"><mml:mrow><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> is the pure vibrational wave function and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M3"><mml:mrow><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi>ι</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> are the rotational harmonics. By replacing the Schrödinger differential equation by the Volterra integral equation the two canonical functions <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M4"><mml:mrow><mml:msub><mml:mrow><mml:mi>α</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M5"><mml:mrow><mml:msub><mml:mrow><mml:mi>β</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> are well defined for a given potential function. These functions allow the determination of (i) the values of the functions <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M6"><mml:mrow><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi>ι</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> at any points; (ii) the eigenvalues of the eigenvalue equations of the functions <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M7"><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">0</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">1</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle="italic">2</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:mo>…</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">n</mml:mi></mml:mrow></mml:msub></mml:math> which are, respectively, the vibrational energy <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M8"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">E</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">v</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, the rotational constant <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M9"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">v</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, and the large order centrifugal distortion constants <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M10"><mml:msub><mml:mrow><mml:mi mathvariant="normal">D</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">v</mml:mi></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">v</mml:mi></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi mathvariant="normal">L</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">v</mml:mi></mml:mrow></mml:msub><mml:mo>…</mml:mo><mml:mo>.</mml:mo></mml:math>. Based on these canonical functions and in the Born-Oppenheimer approximation these constants can be obtained with accurate estimates for the low and high excited electronic state and for any values of the vibrational and rotational quantum numbers v and J even near dissociation. As application, the calculations have been done for the potential energy curves: Morse, Lenard Jones, Reidberg-Klein-Rees (RKR), ab initio, Simon-Parr-Finlin, Kratzer, and Dunhum with a variable step for the empirical potentials. A program is available for these calculations free of charge with the corresponding author.

Mahmoud Korek

Nayla El-Kork

Solution of the Rovibrational Schrödinger Equation of a Molecule Using the Volterra Integral Equation

用Volterra积分方程求解分子振转Schrödinger方程的解

To search for newer and potent antileishmanial drugs, a series of 36 compounds of 5-(5-nitroheteroaryl-2-yl)-1,3,4-thiadiazole derivatives were subjected to a quantitative structure-activity relationship (QSAR) analysis for studying, interpreting, and predicting activities and designing new compounds using several statistical tools. The multiple linear regression (MLR), nonlinear regression (RNLM), and artificial neural network (ANN) models were developed using 30 molecules having pIC 50 ranging from 3.155 to 5.046. The best generated MLR, RNLM, and ANN models show conventional correlation coefficients R of 0.750, 0.782, and 0.967 as well as their leave-one-out cross-validation correlation coefficients <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">R</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">C</mml:mi><mml:mi mathvariant="normal">V</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> of 0.722, 0.744, and 0.720, respectively. The predictive ability of those models was evaluated by the external validation using a test set of 6 molecules with predicted correlation coefficients <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M2"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">R</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="normal">t</mml:mi><mml:mi mathvariant="normal">e</mml:mi><mml:mi mathvariant="normal">s</mml:mi><mml:mi mathvariant="normal">t</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> of 0.840, 0.850, and 0.802, respectively. The applicability domains of MLR and MNLR transparent models were investigated using William’s plot to detect outliers and outsides compounds. We expect that this study would be of great help in lead optimization for early drug discovery of new similar compounds.

Abdellah Ousaa

Bouhya Elidrissi

Mounir Ghamali

Samir Chtita

Adnane Aouidate

Mohammed Bouachrine

Tahar Lakhlifi

QSAR Study of (5-Nitroheteroaryl-1,3,4-Thiadiazole-2-yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents

(5-硝基杂芳基-1,3,4-噻二唑-2-基)哌嗪衍生物的QSAR研究：预测新型类似化合物作为抗利什曼原虫药物

Recent studies have focused on tailoring the catalytic currents of multicopper oxidase (MCO) enzymes-based biocathodes to enhance oxygen reduction. Biocathodes modified with natural substrates specific for MCO enzymes demonstrated drastic improvement for oxygen reduction. Performance of 1-pyrenebutanoic acid, succinimidyl ester (PBSE), and 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde (Di-Carb) oriented bilirubin oxidase (BOx) modified gas diffusion biocathode has been highly improved by incorporating hematin, a porphyrin precursor as electron transfer enhancement moiety. Hematin modified electrodes demonstrated direct electron transfer reaction of BOx exhibiting larger O 2 reduction in current density in phosphate buffer solution (pH 7.0) without the need of a mediator. A remarkable improvement in the catalytic currents with 2.5-fold increase compared to non-hematin modified oriented BOx electrodes was achieved. Moreover, a mediatorless and compartmentless glucose/O 2 biofuel cell based on DET-type bioelectrocatalysis via the BOx cathode and the glucose dehydrogenase (GDH) anode demonstrated peak power densities of 1 mW/cm 2 at pH 7.0 with 100 mM glucose/10 mM NAD fuel. The maximum current density of 1.6 mA/cm 2 and the maximum power density of 0.4 mW/cm 2 were achieved at 300 mV with nonmodified BOx cathode, while 3.5 mA/cm 2 and 1.1 mW/cm 2 of current and power density were achieved with hematin modified cathode. The performance improved 2.4 times which attributes to the hematin acting as a natural precursor and activator for BOx activity enhancement.

Erica Pinchon

Mary Arugula

Kapil Pant

Sameer Singhal

Enhancement of Electrochemical Performance of Bilirubin Oxidase Modified Gas Diffusion Biocathode by Porphyrin Precursor

卟啉前体对胆红素氧化酶修饰气体扩散生物阴极电化学性能的增强作用

(E)-N-Aryl-2-ethene-sulfonamide and its derivatives are potent anticancer agents; these compounds inhibit cancer cells proliferation. A study of quantitative structure-activity relationship (QSAR) has been applied on 40 compounds based on (E)-N-Aryl-2-ethene-sulfonamide, in order to predict their anticancer biological activity. The principal components analysis is used for minimizing the base matrix and the multiple linear regression (MLR) and multiple nonlinear regression have been used to design the relationships between the molecular descriptor and anticancer properties of the sulfonamide derivatives. The validation of the models MLR and MNLR has been done by dividing the dataset into training and test set, the external validation of multiple correlation coefficients was RpIC50 = 0.81 for MLR and RpIC50 = 0.91 for MNLR. The artificial neural network (ANN) showed a correlation coefficient close to 0.96, which concluded that this latter model is more effective and much better than the other models. This obtained model (ANN) has been confirmed by two methods of LOO cross-validation and scrambling (or Y-randomization). The high correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR model.

El Ghalia Hadaji

Mohamed Bourass

Abdelkarim Ouammou

Organic Compounds Based on (E)-N-Aryl-2-ethene-sulfonamide as Microtubule Targeted Agents in Prostate Cancer: QSAR Study

基于(E)-N-芳基-2-乙烯基磺酰胺的有机化合物作为前列腺癌微管靶向药物的定量构效关系研究

In this work, we synthesized In 2 S 3 powder through chemical bath deposition method (CBD) in acid medium; we used thioacetamide as sulphide source and InCl 3 as indium ion source. X-ray diffraction, diffuse reflection, and Raman spectroscopy measurements were used for In 2 S 3 powder physicochemical characterization. Optical analysis indicated that In 2 S 3 was active in the visible region of electromagnetic spectrum; it had a band gap of 2.47 eV; the diffraction patterns and Raman spectroscopy suggested that powder had polycrystalline structure. Furthermore, we also studied the adsorption process of methylene blue (MB) on In 2 S 3 powder; adsorption studies indicated that the Langmuir model describes experimental data. Finally, photocatalytic degradation of MB was studied under visible irradiation in aqueous solution; besides, pseudo-first-order model was used to obtain kinetic information about photocatalytic degradation; results indicated that the powder catalyst reduces 26% concentration of MB under visible irradiation.

William Vallejo

Carlos Díaz-Uribe

Kathy Rios

Methylene Blue Photocatalytic Degradation under Visible Irradiation on In2S3 Synthesized by Chemical Bath Deposition

化学浴沉积法制备的In2S3在可见光照射下对亚甲基蓝的光催化降解

Publication Information	Publisher: Hindawi Publishing Corporation，Publishing cycle: ，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 2009，Proportion of original research papers: ，Self Citation Rate:， Gold OA Rate:

Advances in Physical Chemistry

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