Effective potential, Bohm’s potential plus classical potential, analysis of quantum transmission

The influence of spreading, in wavepacket transmission across a potential barrier has been analyzed, by considering several collisions between a wavepacket and a potential barrier, in which the initial distance between the packet and the barrier—the launching distance, is changed. An effective total potential (Bohm’s quantum potential plus classical potential), has been used, to show that, for suitable classical barrier widths and heights, light masses, as well as mean collision energies, one should expect an increase of the quantum transmission factor as the initial wavepacket—barrier distance is decreased. Numerically converged time-dependent wavepacket propagation calculations confirm that trend, leading to an increase as high as 20% per ?, in thin square and Eckart barrier problems. Possibilities of experimentally measuring this effect are also analyzed.     

Antioxidant effect of Stryphnodendron rotundifolium Martius extracts from Cariri-Ceará State (Brazil): potential involvement in its therapeutic use

Stryphnodendron rotundifolium is a phytotherapic used in the northeast of Brazil for the treatment of inflammatory processes which normally are associated with oxidative stress. Consequently, we have tested the antioxidant properties of hydroalcoholic (HAB) and aqueous extracts (AB) from the bark and aqueous extract (AL) from the leaves of Stryphnodendron rotundifolium to determine a possible association between antioxidant activity and the popular use of this plant. Free radical scavenger properties were assessed by the quenching of 1',1'-diphenil-2-picrylhydrazyl (DPPH) and the calculated IC(50) were: HAB = 5.4 ± 0.7, AB = 12.0 ± 2.6, and AL = 46.3 ± 12.3 μg/mL. Total phenolic contents were: HAB = 102.7 ± 2.8, AB = 114.4 ± 14.6, and AL = 93.8 ± 9.1 μg/mg plant). HPLC/DAD analyses indicated that gallic acid, catechin, rutin and caffeic acid were the major components of the crude extracts of S. rotundifolium. Plant extracts inhibited Fe(II)-induced lipid peroxidation in brain homogenates. Iron chelation was also investigated and only HBA exhibited a weak activity. Taken together, the results suggest that S. rotundifolium could be considered an effective agent in the prevention of diseases associated with oxidative stress.     

Synthesis and modification of activated carbon originated from Indonesian local Orange peel for lithium ion Capacitor’s cathode

Lithium ion capacitor (LIC) is a novel hybrid capacitor technology that possesses a better performance than the conventional supercapacitor, such as EDLC and lithium ion battery. However, the overall performance of LIC is limited by activated carbon’s capacity as its cathode. This work is focused on synthesize of activated carbon from Indonesian local orange peel waste for LIC cathode and its modification to perform a good electrochemical performances. Activated carbon was synthesized by ZnCl₂ as impregnant with mass ratio of orange peel to ZnCl₂ 1:2 for 1 h at 500 °C. The obtained activated carbon possessed large surface area (1200 m² g ^?1), higher than commercial activated carbon (Merck-p.a.) with surface area of 775.6 m² g^?1. Modification was done using wet oxidation method by utilizing HNO₃ 65 %, H₂SO₄ 98 %, and H₂O₂ 30 %, with ratio 1:1 (w/w). Electrochemical properties were studied by using half cell test pouch with Li metal as reference electrode and 1 M LiPF₆ (EC:EMC:DMC = 1:1:1) as electrolyte. Modification had successfully increased oxygen atoms in activated carbon samples. Surface-modified cells demonstrated a higher capacitance (almost twice in the galvanostatic test) than that of the unmodifed one due to the pseudocapacitance effect of oxygen functional groups. However, its electrochemical performance was unstable. The unmodified cell showed a stable performance with 56.3 F g^?1 at current density of 0.3 mA g^?1 and voltage window 2.5–4 V.

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Paneth’s epistemology of chemical elements in light of Kant’s Opus postumum

Friedrich Paneth’s conception of “chemical element” has functioned as the official definition adopted by the International Union of Pure and Applied Chemistry since 1923. Paneth maintains a distinction between empirical and “transcendental” concepts of element; furthermore, chemical science requires fluctuation between the two. The origin of the empirical-transcendental split is found in Immanuel Kant’s classic Critique of Pure Reason (1781/1787). The present paper examines Paneth’s foundational concept of element in light of Kant’s attempt, late in life, to revoke key distinctions made in his Critique, including that of regulative and constitutive functions of reason. In a section of his Opus postumum devoted to the “Transition from the Metaphysical Foundations of Natural Science to Physics,” Kant bends his philosophical system to address the newly emerging sciences of matter of his time. Specifically, he tried, without success, to develop the transcendental ground for microscale motions of bodies encountered in physical, electrical and chemical processes. Paneth’s discussion of chemical element does not take the Opus postumum into account, which is why it begins with a rejection of Kant’s rejection (in his earlier writings) of chemistry’s status as science. I make the case that Paneth’s definition of element effectively maintains something very like Kant’s critical separation of regulative and constitutive principles, while a advancing the concept of chemical science.     

Improvement of Weyl’s Inequality

Consider the construction of an operator from the sum of two component operators. Weyl’s inequality gives a lower bound to an eigenvalue of the constructed operator using a single eigenvalue from each of the component operators. Using such minimal information gives a poor bound, however, and when the eigenvectors that correspond to the said eigenvalues of the component operators are known, Weyl’s inequality can be significantly improved by considering the overlap of the two eigenvectors. This improvement can sometimes be further improved when several eigenvectors of each component operator are known so that the overlap of sub-eigenspaces are considered instead. The improvement is best when there is minimal overlap and Weyl’s inequality returns when the overlap is complete. An example with the hydrogen molecular ion is presented which illustrates the superiority over Weyl’s inequality when eigenvector or sub-eigenspace information is utilized.     

Voltammetric determination of the Alzheimer’s disease-related ApoE 4 gene from unamplified genomic DNA extracts by ferrocene-capped gold nanoparticles

Microchimica Acta - A nanozyme composed of mesoporous silica and platinum nanoparticles (MS-PtNPs) was synthesized and is shown to display peroxidase-like activity. Its activity can be controlled...     

Exploring facile synthesis and cholinesterase inhibiting potential of heteroaryl substituted imidazole derivatives for the treatment of Alzheimer’s disease

Alzheimer’s disease (AD) is a neurodegenerative disorder and cholinesterase (ChE) enzymes are considered as crucial targets for the treatment of AD. Herein, a series of heteroaryl substituted imidazole derivatives (5a-5x) was prepared using amino acid catalyzed, one-pot facile synthetic approach. In this context, the catalytic potentials of different amino acids were investigated and 15 mol% of glutamic acid was identified as the most suitable catalyst to obtain the target products in good yields up to 90 %. These structurally exciting heterocyclic hybrids were screened against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. This series displayed moderate to excellent inhibitory potential against AChE with IC₅₀ values > 25 µM and the most active compound was 3-(4-(1-(3,5-dimethylphenyl)-4,5-diphenyl-1H-imidazol-2-yl)-1-phenyl-1H-pyrazol-3-yl)–2H-chromen-2-one (5x) with IC₅₀ value of 25.83 ± 0.25 µM.This inhibitory potential was attributed to hydrophobicity as the major contributory factor. The most potent compound against BChE was 1,3-diphenyl-4-(1,4,5-triphenyl-1H-imidazol-2-yl)-1H-pyrazole (5a) with IC₅₀ value of 0.35 ± 0.02 µM followed by other potent compounds 5p, 5 m, 5x, 5b, 5c, 5e and 5f with IC₅₀ values < 10 µM. SAR studies further revealed that coumarinyl moiety at R¹ position in the imidazolylpyrazole skeleton significantly improved the overall cholinesterase inhibitory potential. However, a simple phenyl ring attached at this R¹ site was highly effective and selective for BChE inhibition (5a) over AChE. Docking data also demonstrated the interaction of 5x and AChE with a docking score of 7564 and atomic contact energy (ACE) value of –291.90 kcal/mol whereas docking score for 5a against BChE was 7096 with ACE value of –332.95 kcal/mol. The results altogether suggest further investigations of the heteroaryl substituted imidazole core skeleton in search of potential leads towards designing of new anti-cholinesterase drugs for the treatment of AD.     

In vitro evaluation of the schistosomicidal potential of Eremanthus erythropappus (DC) McLeisch (Asteraceae) extracts

Eremanthus erythropappus (DC) McLeisch, a plant popularly known as Candeia (Asteraceae), has high therapeutic potential. In this study, the in?vitro schistosomicidal potentials of the ethanolic, dichloromethane and hexane extract of branches were evaluated. Couples of worms obtained from the infected mice were cultured in RPMI supplemented with foetal bovine serum and antibiotics. Four pairs of adult worms were exposed to increasing concentrations of each extract and examined by light microscope. The extracts at 100 and 200?μg?mL(-1) had schistosomicidal activity, as demonstrated by the analysis of several aspects such as tegument darkening, absence of motility, incapacity of adhesion in culture plate and absence of egg in culture medium. At 50 and 75?μg?mL(-1), the dichloromethane and hexane extracts were highly effective. The results suggest that these extracts could be useful in the development of new schistosomicidal drugs.     

The Biochemistry of Life’s Energy

On December 10, 1997, the 101st anniversary of Alfred Nobels death, in Stockholms Concert Hall Swedish King Carl XVI Gustav awarded one half of the 1997 Nobel Prize in Chemistry (3.75 million kronor, about $500,000) to Professor Emeritus Paul Delos Boyer, age 79, of the University of California, Los Angeles and Dr. John Ernest Walker, age 56, of the Medical Research Council Laboratory of Molecular Biology, Cambridge, England for their elucidation of the enzymatic mechanism underlying the synthesis of adenosine triphosphate (ATP) and one half (3.75 million kronor, about $500,000) to Professor Emeritus Jens Christian Skou, age 79, of Århus University, Århus, Denmark for the first discovery of an ion-transporting enzyme, Na⁺, K⁺-ATPase.     

Molecular interpretation of Trouton’s and Hildebrand’s rules for the entropy of vaporization of a liquid

The entropy of vaporization at a liquid’s boiling point is well approximated by Trouton’s rule and even more accurately by Hildebrand’s rule. A cell method is used here to calculate the entropy of vaporization for a range of liquids by subtracting the entropy of the gas from that of the liquid. The liquid’s entropy is calculated from the force magnitudes measured in a molecular dynamics simulation based on the harmonic approximation. The change in rotational entropy is not accounted for except in the case of liquid water. The predicted entropies of vaporization agree well with experiment and Trouton’s and Hildebrand’s rules for most liquids and for water except other liquids with hydrogen bonds. This supports the idea that molecular rotation is close to ideal at a liquid’s boiling point if hydrogen bonds are absent; if they are present, then the rotational entropy gain must be included. The method provides a molecular interpretation of those rules by providing an equation in terms of a molecule’s free volume in a liquid which depends on the force magnitudes. Free volumes at each liquid’s boiling point are calculated to be ～1 Å³ for liquids lacking hydrogen bonds, lower at ～0.3 Å³ for those with hydrogen bonds, and they decrease weakly with increasing molecular size.     

The estimation of ether’s enthalpies of formation

Taking hydrocarbon as gerneratrix, the differences of enthalpies of formation of ether and their corresponding generatrixes were compared and concluded and the equation to estimate ether’s enthalpy of formation, which was Δ_f H _e^°/(kJ/mol) = K(Δ_f H _m^ℴ − 90 + A) was obtained. The results can be elucidated with bond dissociation energies data, bond-enthalpy of formation method, induction effect and conjugative effect. The more essential account to explain the results can be got by using quantum chemistry theories, etc. Using replacement and comparison method, the way of estimation of organic compounds’ thermodynamic properties including enthalpy of formation can be obtained either. The article is published in the original.     

Theoretical Studies of Water’s and Methanol’s Effects on Alcoholysis of N-Benzyl-3-oxo-β-sultam

The mechanisms about the water’s and methanol’s effects on the alcoholysis of N-benzyl-3-oxo-β-sultam together with their differences have been studied by using density func- tional theory at the B3LYP/6-31G* level. The results, in comparison with a previous study on the relative reaction without the assistance of water and methanol, show that the added water or methanol can remarkably reduce the energy barrier of alcoholysis reaction of N-benzyl-3-oxo- β-sultam and the most favorite pathway is the breaking of C–N bond instead of S–N. It is also found that the reaction energy barrier of methanol-assisted alcoholysis is a little higher than that of the water-assisted one.     

Reaction of levoglucosenone with Dane’s diene

Cycloaddition of levoglucosenone to 7-methoxy-4-vinyl-1,2-dihydronaphthalene has been studied under different conditions, including heating under atmospheric pressure, in a sealed ampule, and under high pressure, as well as under microwave irradiation and in the presence of various catalysts. The chiral Diels–Alder adduct thus obtained can be used in the synthesis of estrone and its analogs.     

The chemist’s concept of molecular structure

The concept of molecular structure is fundamental to the practice and understanding of chemistry, but the meaning of this term has evolved and is still evolving. The Born–Oppenheimer separation of electronic and nuclear motions lies at the heart of most modern quantum chemical models of molecular structure. While this separation introduces a great computational and practical simplification, it is neither essential to the conceptual formulation of molecular structure nor universally valid. Going beyond the Born–Oppenheimer approximation introduces new paradigms, bringing fresh insight into the chemistry of fluxional molecules, proteins, superconductors and macroscopic dielectrics, thus opening up new avenues for exploration. But it requires that our ideas of molecular structure need to evolve beyond simple ball-and-stick-type models.

Celebrating Michael Faraday’s Discovery of Benzene

Abstract

In 1825, Michael Faraday, working in his workshop at the Royal Institution, discovered what he called bicarburet of hydrogen, now known as benzene. One hundred years later, his discovery was celebrated at the Royal Institution by a host of national and international delegates. Just over thirty years after Faraday’s discovery, the industrial importance of benzene was realised with the establishment of the synthetic dyestuffs industry. In this paper, the Faraday Benzene Centenary Celebration is discussed in detail and compared with other celebrations that have linked benzene with colour, in particular the 1890 celebration in Germany of the benzene ring formula and the 1906 celebration of the foundation of the coal-tar dye industry. It is instructive to review the different economic and political agendas underlying these events, each within the context of a particular time and place.