journal: Zeitschrift für Physikalische Chemie

Impact Factor: 2.5

Published since January 15, 1887

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

ISSN: 2196-7156

Editor-in-chief: Klaus Rademann

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About this journal

Objective
Zeitschrift für Physikalische Chemie (ZPC), founded in 1887, covers the main developments in physical chemistry with emphasis on experimental and theoretical research. It represents a combination of reaction kinetics and spectroscopy, quantum theory, surface research and electrochemistry, thermodynamics and structure analysis of matter in its various conditions. Short times for peer review and publication can be guaranteed for high quality submissions.

Topics

reaction kinetics
spectroscopy
surface research
electrochemistry
thermodynamics
structure analysis

Article formats
Original paper, review paper

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Ideal forum for new ideas and particular needs
Well-balanced combination of subjects
Accurate quantitative descriptions of chemical processes
Modern developments of mechanisms and mathematical models
Combined chemical-material experience and physical measurement methodology
Broad range of contributions of mainly experimental character
Rigorous peer-review
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History

Wilhelm Ostwald, who established Physical Chemistry as a special discipline, founded the journal in 1887 together with Jacobus Henricus van’t Hoff. 1954 Zeitschrift für Physikalische Chemie was separated into an East German and a West German Edition. The two editions were reunited in 1991.

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Volume 237 Issue 12

December 2023

Publicly Available November 30, 2023

Frontmatter

Page range: i-iv

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Review Article

November 8, 2023

A review on application of green nanoparticles from neem and eucalyptus

Akhila Narayanankutty, Anuradha Sharma, Amrita Singh

Page range: 1907-1924

Abstract

Nanotechnology is concerned with the creation and use of nanoscale materials. The synthetic methods for nanoparticles are associated with environmental hazards. This review begins with the need for synthesizing nanoparticles biogenically. Hence, it describes the green synthesis of different metal nanoparticles using the plant extracts of neem ( Azadirachta indica ), and eucalyptus ( Eucalyptus globulus ) as reductant and stabilizers. Importantly, this review summarizes the medical applications of green nanoparticles, made using plants with medicinal values. The environmental uses of the same nanoparticles are also explored. There is immense literature where nanoparticle-based applications in medicine and environment concentrates more on chemical or physical methods, we hope this review would help reader to focus more on environment friendly synthesis of nanoparticles and their important roles.

Original Papers

October 27, 2023

The effects of vitamins C and E on the redox parameters of cytochrome P450 3A4

Olga Pashanova, Elena Zubko, Raisa Aringazina, Alexey Yumashev

Page range: 1925-1939

Abstract

The research on the influence of antioxidant vitamins C and E on the catalytic activity of cytochrome P450 3A4 in electrochemical experiments is relevant, as they are widely used as additional biologically active substances in human diets and can affect biochemical processes in the body. Understanding these effects is of significant importance for pharmacology and medicine. The purpose of this study is to investigate how antioxidant vitamins C and E impact the catalytic activity of cytochrome P450 3A4 within the framework of electrochemical experiments. The voltammetry was performed in the presence of potassium phosphate buffer of neutral pH value (0.2 M) and 0.5 M erythromycin solution (Er). The ratio between the measures of current obtained in the presence of O 2 and Er was 2.10 ± 0.09 (100 %, P < 0.05). With vitamin C and Er, it corresponded to 2.80 ± 0.12 (133 %, P < 0.05). The voltammograms of Cyt with Dic show a higher current stimulated by ascorbic acid. The effect of vitamin C on the H-dimethylation process of Er was investigated with a spectrophotometer (value 408 nm). The catalytic current of cytochrome P450 3A4 in the presence of diclofenac was stimulated by ascorbic acid, the effect of which on the N-demethylation of erythromycin was studied spectrophotometrically at 408 nm based on the formation of formaldehyde using the acetylacetone reagent. The obtained results suggest the potential impact of antioxidant vitamins not only on the stimulation of electrochemical reduction of cytochrome P450 3A4 but also on the clinical metabolism of substrates in patients. These findings provide valuable insights for further clinical investigations aimed at predicting the risk of drug interactions with antioxidants.

October 30, 2023

A novel near-infrared fluorescent probe for cysteine and application in bioimaging

Xin Gu, Jiajia Chen, Xindi Yang, Wei Zhou, Li Yang

Page range: 1941-1953

Abstract

Cysteine (Cys) plays key roles in various pathological and physiological processes. Thus, the specific detection of Cys is a great necessity for the related disease diagnosis. Herein, we present a novel fluorescent probe based on a 2-benzothiazolyl-6-quinazolinyl-4-methylphenol moiety as fluorophore and a 2,4-dinitrobenzenesulfonyl moiety as detection functioned group. The probe presented a rapid and specific turn on response to Cys under physiological conditions, which could be convenient observed by the naked eyes. The detection mechanism was elucidated by HRMS, UV/vis absorption, fluorescence and DFT calculation. Furthermore, the probe was applied to monitor the endogenous Cys in living cells and mice.

November 3, 2023

Development of TiO₂/Al₂O₃ based Mg composite materials: properties and applications

Mohammad Sohail, Huma BiBi, Muhammad Omer, Ikram Ullah, Ihsan Ullah, Rauf Adnan, Ullah Zakir

Page range: 1955-1969

Abstract

Mg alloys/Mg-based composites are utilized significantly in the construction of missiles, aerospace and automobiles due to their lightweight, specific strength, and hardness. In the recent work, Mg-based two-components (Mg–TiO 2 /Mg–Al 2 O 3 ) and three-components (Mg–TiO 2 –Al 2 O 3 ) composites were fabricated through solid-phase synthesis (powder metallurgy method). Temperature (30 °C), pressure (760 mm Hg) and concentration factors were optimized prior to experiments. The characterization of obtained composites were performed through different physicochemical methods like Surface analyzer, scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD). FTIR analysis verified the composite fabrication. SEM determined microstructures and particle size of the materials in µm dimensions. XRD confirmed the homogeneity and crystalline nature of the obtained composites. The surface area of the produced samples was observed to vary from 40 to 70 m 2 /g. These properties allow the prepared composites to play the main role in different adsorption applications and catalytic analysis. The prepared materials were considered to be used as catalyst for the formation of CNTs. The catalytic efficiency was observed to be 80 % for the growth of CNTs.

November 3, 2023

Radio-lytic degradation of reactive dyes in aqueous solution: comparative analysis using gamma/H₂O₂ and UV/H₂O₂ processes

Mazhar Hussain, Majid Muneer, Sadaf Sarfraz, Shabbir Hussain, Fatimah M. Alzahrani, Muhammad Tariq, Muhammad Iqbal, Munawar Iqbal, Arif Nazir, Amjad Hussain

Page range: 1971-1981

Abstract

In this study, gamma/H 2 O 2 and UV/H 2 O 2 treatment procedures were used for the degradation of five dyes including reactive red PB (R-24), reactive orange P 3 LN (O-13), reactive turquoise blue PG (B-21), reactive golden yellow H 2 R (O-12) and reactive lemon yellow C 4 G L (Y-15). The dye samples of 50 or 100 ppm concentration were treated with either gamma (0–10 kGy) or UV radiations in the presence/absence of H 2 O 2 . This treatment resulted in the elimination of chromophoric groups and degradation of dye molecule into low molecular weight fragments. The H 2 O 2 treatment caused the generation of hydroxyl radicals which degraded the pollutants non-selectively by means of chain oxidation process. The treatment effectiveness was increased when H 2 O 2 , which was used in conjunction with UV or gamma radiation and the treated water quality, improved significantly. However, the gamma/H 2 O 2 treatment was found to be the more effective and efficient method as compared to the UV/H 2 O 2 treatment for the removal of dyes from the water.

November 13, 2023

Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn₁₂O₁₂ nanoclusters: a computational study

Onyebuenyi I. Brown, Maxwell-Borjor A. Eba, John A. Agwupuye, Terkumbur E. Gber, Immaculata J. Ikot, Joseph O. Odey, Dorncklaimz E. Enamhe, Adedapo S. Adeyinka, Hitler Louis

Page range: 1983-2006

Abstract

In recent times, the use of nano-materials as detectors and sensors for various environmental systems is constantly being explored; however, the detection limit of most analytical instruments remains below the mark of 100 % efficiency. As a result, the efficacy of Zn 12 O 12 , Si dop Zn 12 O 12 , Ge dop Zn 12 O 12 , Sn dop Zn 12 O 12 and Pb dop Zn 12 O 12 nanostructured materials is examined in this work to detect 2,2,4,4,5-pentabromodiphenylether ( dbph) . Density functional theory (DFT) utilizing the ωB97XD/def2svp method was employed to investigate the sensor properties and adsorption potency of the nano-materials under consideration. Interestingly, dbph@Zn 12 O 12 emerged the best candidate for the efficient sensing of dbph with highest adsorption energy and minimal adsorption distance of −0.0554 kJ/mol and 2.8324 Å respectively. In the same vein, dbph@Zn 12 O 12 was shown to have the greatest stability, conductivity and least reactivity with energy gap value of 8.3299 eV for the adsorption of dbph . More so, the predominance of strong electrostatic bonds in the chemical interactions of the electrons in the QTAIM analysis follows the order; dbph@Zn 12 O 12 > dbph@Sn dop Zn 12 O 12 > dbph@Pb dop Zn 12 O 12 > dbph@Ge dop Zn 12 O 12 > dbph@Si dop Zn 12 O 12 . It follows from the data obtained herein that dbph@Zn 12 O 12 complex is the most stable and energetically favorable for the adsorption of dbph. This showed that Zn 12 O 12 is a potential nanomaterial for detecting the presence of dbph compared to the studied nanomaterials.

November 9, 2023

DFT, molecular docking and molecular dynamics simulations of 2-imino-4-oxo-1,3-thiazolidine hydrochloride and its activity against Bacillus pasteurii urease

Ammasai Karthikeyan, Manickam Muthukkumar, Karuppiah Nagaraj, Otuokere Ifeanyi Edozie, Suresh Suganya, Raja Kaliyaperumal, Subramaniam Kamalesu, Chandramohan Govindasamy, Allur Subramaniyan Sivakumar, Manikandan Kandasamy

Page range: 2007-2018

Abstract

According to reports, the bioactive thiourea derivative was prepared from the ethanol solutions of thiourea and chloro acetic acid in a 1:1 M ratio. DFT calculations of 2-Imino-4-oxo-1,3-thiazolidine hydrochloride (IOTH) were performed with the use of B3LYP and the 6-311+G(2d,p) basis set. Frontier molecular orbitals, mapped electrostatic potential (MEP) map, and nonlinear optical (NLO) properties of the IOTH were all assessed. The compound was tested for drug-likeness using Swiss ADME. Using B. pasteurii (PDB ID: 4UBP), calculations for molecular docking were then performed on the geometry-optimized structure. In order to determine the complex’s stability and the interactions between ligands and the receptor, the complex was subjected to molecular dynamics (MD) simulations. According to the results, the first hyperpolarizability value ( β 0 ) was 7.459 × 10 −24  esu. The large first hyper polarization rate theoretically supported its use in the design of NLO materials. The calculated HOMO–LUMO energy gap value of the IOTH was found to be 2.87 eV. The small HOMO–LUMO energy gap suggested that IOTH is a soft molecule with a high degree of chemical reactivity but poor kinetic stability. The molecular docking study showed that the best ligand pose energy for the IOTH was −101.35 kcal/mol whereas the standard drug (acetohydroxamic acid) was −64.29 kcal/mol. The results demonstrated that the ligand–receptor complex remained stable during the MD simulations due to high binding affinity to Bacillus pasteurii urease . The Lipinski Rule of Five was not violated in any way in the studied compound. This demonstrated that it is bioavailable. During clinical trials, the compound attrition rates would be lower, and the drug would have a better chance of being commercialized.

November 1, 2023

Potential applications of low-cost Brazilian corn starch as an adsorbent for removing the Acid Violet 19 contaminant from river water

Alrivan Gomes do Rêgo Júnior, Íngride Pamilly Ribeiro Araújo de Oliveira, Joalis Barbalho de Souza, Tereza Noêmia Tavares da Fonsêca Melo, Ricardo Alan da Silva Vieira, Ytalo Cleyton dos Santos Souza, Moizes de Souza Xavier, Lucas Rego de Queiroz, Jose Irlandio Sales Alves, Francisco Leonardo Gomes de Menezes, Francisco Franciné Maia Júnior, Sabir Khan

Page range: 2019-2035

Abstract

Indeed, the textile dye industry has a significant impact on the global economy, as it is an integral part of the textile and fashion industries. However, this advancement has become a great concern with industrial waste, a good part of these dyes have toxic characteristics to the environment and living beings. The objective of this work is the use of local corn starch as an adsorbent, for the removal of acid violet (AV19), a dye that is highly toxic and carcinogenic in real water samples. The material was characterized by scanning electron microscopy (SEM) and infrared (IR). The optimized parameters were concentration, time, and pH, in which the best results will be obtained at 60 min and pH 7. The experiment was compared to the Langmuir, Freundlich, and Temkin models. The concentration of dye was 4 mg L −1  had the highest removal which was 84.46 %. The prim rate constant is k ′ = 0.8592 therefore the adsorption system studied obeys the pseudo-second-order kinetic model. In the next step, we will apply the top-performing starch to environmental samples containing the investigated dye. An analytical curve was constructed in the 2–14 ppm range at a maximum wavelength of 590 nm. The detection limit was 0.541 mg/L, and the percentage recovery was obtained in the range of 95–99.8 % for real water samples.

November 13, 2023

Silver, copper, and cobalt trimetallic nanoparticles; synthesis, characterization and its application as adsorbent for acid blue 7 dye

Sultan Alam, Shakir Ullah, Muhammad Ilyas, Najeeb Ur Rehman, Muhammad Zahoor, Muhammad Naveed Umar, Riaz Ullah, Essam A. Ali

Page range: 2037-2053

Abstract

The synergistic effects of metal complex nanoparticles in remediation of environment had opened a versatile field of research as providing differential attractive forces for a given pollutant on their surfaces. Herein, trimetallic nanoparticles of silver, copper and cobalt (Ag–Cu–Co TNPs) were prepared via chemical reduction method using sodium borohydride as reductant which were then characterized through SEM, EDX, XRD and FT-IR analytical techniques. As model dye, acid blue 7 was adsorbed on the surface of fabricated particles utilizing batch adsorption approach. The adsorption conditions like temperature, adsorbent dosage, pH, and contact time were optimized to get maximum adsorption of the selected dye which were; 333 K, 0.01 g, pH 6 and 30 min respectively. The adsorption data were analyzed using kinetic and isotherm models, with the linear pseudo 2nd order kinetics and Langmuir models being the most suitable. The maximum adsorption capacity at 333 K was found to be 74.07 mg/g. Thermodynamic variables such as entropy (Δ S °), enthalpy (Δ H °), and Gibbs free energy (Δ G °) changes were calculated to understand the adsorption feasibilities. Results indicated that the adsorption process was endothermic (ΔH° = 6.867 KJ mol −1 ) and spontaneous Δ G ° (J mol −1 ) −219.2, −702.9 and −1086.6 at 293 K, 313 K and 333 K respectively. The entropy change (Δ S ° = 24.185 J mol −1  K −1 ) suggested an increased disorder at the solid–solution interface during adsorption.

November 13, 2023

Unraveling the surface activity and micellization characteristics of linear alkyl benzene sulfonate in aqueous solution

Bharti Budhalakoti, Navin Chandra Kothiyal

Page range: 2055-2072

Abstract

The aggregation behavior of various neutralizing agents (monovalent and diamine bases) has been investigated for linear alkylbenzene sulfonate. Measurements employing conductivity at temperature (298.15 K, 303.15 K, 308.15 K, and 313.15 K) and surface tension at 298.15 K have been determined to study micellization and surface active properties. The conductivity versus concentration plot elucidated CMC and dissociation of counterion ( α ). Additionally, surface active parameters ϒ CMC , A min , π CMC , and τ max were investigated via tensiometry using the Wilhelmy plate procedure. The wettability characteristic of the surfactant solution was determined using contact angle analysis. Furthermore, the particle size parameters were determined using DLS measurements. The Gemini salts of LABS portrayed improved efficiency and demonstrated economical in domestic and industrial applications.