Article
Chemistry, Physical
Shahid Husain, Nupur Pandey, Nisha Fatma, Sanjay Pant, Mohan Singh Mehata
Summary: The effect of solvents on the absorption and fluorescence spectra of 3,5-diaminobenzoic acid was investigated. It was found that the polarity and hydrogen bonding ability of solvents can modify its spectral characteristics. The solvent acidity and dipolarity were shown to influence the absorption and fluorescence spectra. The preferential solvation concept was used to explain the spectral variations in different solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Inorganic & Nuclear
Manuel A. Ortuno, Agusti Lledos
Summary: This article presents a computational protocol to estimate the pK(a)(water) of transition metal dihydrogen complexes in water medium. Experimental validation and computational results show that coordination to a transition metal ion affects the acidity of dihydrogen. Decomposition of the Delta G of the acid-base equilibrium enables a deeper analysis of dihydrogen acidities.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2021)
Article
Engineering, Chemical
Qing Sun, Hang Chen, Jianguo Yu
Summary: The polar diluent plays a significant role in the TBP-diluent-FeCl3 system for lithium recovery from salt lake brine. A DFT model considering a complicated solvent model was developed to understand the molecular-level role of diluent in the lithium extraction process. The results show that the atomic charge of the electronegative atom in the diluent is one of the key factors influencing solvation ability.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Chemistry, Organic
Marina Russo, Vojtech Orel, Peter Stacko, Maria Srankova, Lucie Muchova, Libor Vitek, Petr Klan
Summary: Carbon monoxide (CO) is an endogenous signaling molecule that regulates physiological processes. Researchers have developed photoactivatable CO-releasing molecules (photoCORMs) to overcome the toxicity of CO and provide precise control over its release. By introducing specific substituents, the efficiency of CO release can be enhanced and side effects can be minimized.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Shimaa A. Mahmoud, Mohamed Taha, Reham A. Mohamed, Eman S. H. Khaled, Ahmed A. Abdel-khalek
Summary: Tranexamic acid, widely used as an antifibrinolytic drug, blocks fibrinolysis by inhibiting plasminogen activation, thus preventing excessive blood loss. The formation of a tranexamate-chromium (III) complex in aqueous solution was studied through spectrophotometry and potentiometry. The interaction and geometries of the Cr(III)-TXA complex were illustrated using density functional theory and molecular dynamics simulation.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Chemical
Long Li, Xiaoyang Hu, Zhuang Wang, Qiao Yu, Fengfeng Li, Fangxiang Luo, Qingjiang Pan, Songdong Ding
Summary: This study investigates the influence of ligand structure on the extraction of Am3+ over Eu3+ in the efficient separation of trivalent actinides over lanthanides. Among the three ligands tested, N,N-diethyl-N',N',N'',N''-tetraoctylnitrilotriacetamide shows the highest extraction ability for Am3+. The study reveals that unsymmetrical NTAamides have higher extraction efficiency to Am3+ and relatively lower selectivity for Am3+ over Eu3+ than the symmetrical NTAamide due to steric hindrance.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Chemistry, Multidisciplinary
Debashree Manna, Rabindranath Lo, Dana Nachtigallova, Zdenek Travnicek, Pavel Hobza
Summary: The study investigates the impact of solvent dielectric constant on the dative bond in Lewis electron pair bonding systems. By comparing two systems, H3B <- NH3 and {Zn <-(NH3)}(2+), in solvents with different dielectric constants, and utilizing state-of-the-art computational methods, it is found that the stability of the neutral H3B <- NH3 system increases with solvent polarity, while the positively charged {Zn <-(NH3)}(2+) system shows the opposite trend. These changes are attributed to different charge redistributions in neutral and charged complexes, reflecting the response to the solvent and quantified by changes in solvation energies.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Dimitris Matiadis, Katarzyna E. Nowak, Eleni Alexandratou, Antonios Hatzidimitriou, Marina Sagnou, Raffaello Papadakis
Summary: In this work, two fluorescent 2-pyrazoline derivatives with remarkable (fluoro) solvatochromic behavior were successfully synthesized and fully characterized. The effects of solvent polarity on the absorption and fluorescence spectra of the derivatives were quantified and rationalized using LSERs. Differences in the solvatochromic behavior among the derivatives were revealed based on their structural diversity.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Nanoscience & Nanotechnology
Bartolomeo Civalleri, Monique A. van der Veen, Srinidhi Mula, Lorenzo Dona
Summary: This study focuses on the piezoelectric properties of a class of cubic non-centrosymmetric MOFs called zeolitic imidazolate frameworks (ZIFs). Through calculations and analysis of different structures, it was found that CdIF-1 (Cd2+ and -CH3 linker substituent) has the highest piezoelectric coefficient, comparable to that of the quintessential piezoelectric polymer.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Thermodynamics
Natalia N. Kuranova, Valentin A. Sharnin
Summary: The changes in enthalpy of Fe(III) complex formation with nicotinic acid and the dissolution enthalpies of nicotinic acid in aqueous ethanol were measured. The results showed an increase in exothermicity of the reaction when ethanol was added, but a decrease in heat effect with further increasing ethanol concentration. Analysis of the solvation thermodynamic characteristics revealed that the change in solvent composition caused the changes in enthalpy of the reaction.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Applied
Gantulga Norjmaa, Gregori Ujaque, Agusti Lledos
Summary: The use of solvent effects in computational modeling of homogeneous catalysis is essential for capturing accurate mechanistic details. While continuum solvent models are commonly used, explicit solvent models are often necessary to provide a more detailed and accurate representation, leading to improved mechanistic understanding of reactions. Through selected examples, this article highlights the limitations of continuum solvent models and the benefits of incorporating explicit solvent molecules in quantum mechanical descriptions.
TOPICS IN CATALYSIS
(2022)
Article
Engineering, Chemical
Tatsuya Oshima, Kiyoharu Matsuzaki, Asuka Inada, Kaoru Ohe
Summary: This study investigated the extraction of Au(III) using various aromatic ether compounds, and found that compounds with 1,2-diether structures, especially o-DMB, showed higher extraction affinity towards Au(III) in high hydrochloric acid concentrations. The selectivity of o-DMB for Au(III) over Fe(III) and Ga(III) was also higher than that of commercial extractant DBC, with a recovery percentage of 95.7% after reduction with oxalic acid in a mixed metal system.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Metallurgy & Metallurgical Engineering
Tatsuya Oshima, Yuhi Iwakiri, Asuka Inada
Summary: Ion solvation extraction using ethers and ketones is commonly used for extracting Au (III) from acidic chloride media. This study investigated the relationship between the extractability of Au(III) and the solubility parameters of various organic solvents. The results showed that the extractability increases with the polar forces of the solvents, but solvents with higher polar forces are unsuitable for extraction. A Hansen solubility parameter sphere was obtained, which classified 24 out of 26 solvents as valid or invalid for Au(III) extraction. Dicyclohexylketone was identified as a potential extractant with sufficient extractability and selectivity for Au(III) extraction.
Article
Chemistry, Multidisciplinary
Stefano Scoditti, Gloria Mazzone, Emilia Sicilia
Summary: Gold(III) complexes have been identified as new versatile and efficacious metal containing anticancer agents. This study focuses on a new series of cyclometalated Au(III)-hydride complexes proposed as photoactivatable anticancer prodrugs. The computational exploration of photophysical properties and reactivity of the first member of the series, named 1 a, has revealed interesting insights into its potential as a controlled detachment of the hydride ligand through photoactivation pathways.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Thermodynamics
P. L. Zanonato, P. Di Bernardo, A. Melchior, M. Tolazzi, P. Polese, M. Busato
Summary: The results of a study on the complexation of silver(I) with neutral N-donors in acetonitrile and dimethyl sulfoxide were reported, showing exothermic enthalpy terms and opposing entropy values. Polynuclear species were formed by some ligands with N atoms separated by a longest carbon chain. The unexpected similarity of formation constants in different solvents suggests that solvation of the complexes plays a key role in the complexation thermodynamics.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Physical
Matias I. Sancho, Marcos G. Russo, M. Sergio Moreno, Estela Gasull, Sonia E. Blanco, Griselda E. Narda
JOURNAL OF PHYSICAL CHEMISTRY B
(2015)
Article
Thermodynamics
Vanesa A. Munoz, Gabriela V. Ferrari, Matias I. Sancho, Maria P. Montana
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2016)
Article
Chemistry, Physical
Matias I. Sancho, Sebastian Andujar, Rodolfo D. Porasso, Ricardo D. Enriz
JOURNAL OF PHYSICAL CHEMISTRY B
(2016)
Article
Spectroscopy
Marcos G. Russo, Matias I. Sancho, Lorena M. A. Silva, Hector A. Baldoni, Tiago Venancio, Javier Ellena, Griselda E. Narda
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2016)
Article
Chemistry, Physical
Eduardo Gatica, Jose Natera, Adriana Pajares, Carolina Gambetta, Matias I. Sancho, Walter A. Massad, Norman A. Garcia
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2017)
Article
Thermodynamics
Yamina A. Davila, Matias I. Sancho, Maria C. Almandoz, Estela Gasull
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2018)
Article
Thermodynamics
Yamina A. Davila, Matias I. Sancho, Maria C. Almandoz, Sonia E. Blanco
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2013)
Article
Chemistry, Physical
David Possetto, Jose Natera, Matias Sancho, Norman A. Garcia, Walter A. Massad
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2018)
Article
Spectroscopy
M. C. Almandoz, M. I. Sancho, S. E. Blanco
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2014)
Article
Spectroscopy
M. C. Almandoz, M. I. Sancho, P. R. Duchowicz, S. E. Blanco
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2014)
Article
Pharmacology & Pharmacy
Elbio Saidman, Ana K. Chattah, Leslie Aragon, Matias Sancho, Gerardo Cami, Claudia Garnero, Marcela Longhi
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2019)
Article
Biotechnology & Applied Microbiology
Anahi Fuentes Campo, Matias I. Sancho, Gisela Melo, Yamina A. Davila, Estela Gasull
JOURNAL OF BIOSCIENCE AND BIOENGINEERING
(2019)
Article
Chemistry, Physical
G. T. Castro, M. A. Filippa, M. Sancho, E. I. Gasull, M. C. Almandoz
PHYSICS AND CHEMISTRY OF LIQUIDS
(2020)
Article
Chemistry, Multidisciplinary
M. A. Filippa, M. I. Sancho, E. I. Gasull
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
(2013)
Article
Spectroscopy
Zh. E. Ozbekova, A. A. Abdyldaev, A. A. Kulmyrzaev
Summary: This study compared two drying methods for cow and yak muscles, finding that freeze drying caused less discoloration. Additionally, analysis of fluorescence spectra allowed for accurate prediction of chemical composition and color characteristics of the muscles.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Leo Mandic, Ivan Ljubic, Iva Dzeba
Summary: In this study, a combined experimental and computational approach was used to investigate the photoexcitation and photodegradation mechanisms of Doxazosin (DOX). The results provide valuable insights into the primary events following the photoexcitation of DOX and its potential applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiufeng Wang, Yao Jin, Wenhui Ai, Siqi Wang, Zhiqing Zhang, Ting Zhou, Fang Wang, Guodong Zhang
Summary: This study successfully synthesized near infrared fluorescence Ag2S quantum dots (QDs) and developed a dual-mode sensor for sulfide anion using the excellent oxidase-like characteristics of manganese dioxide (MnO2) nanosheets. The sensor showed a wider detection range, higher sensitivity, and shorter reaction time, making it suitable for highly selective detection of sulfide in different concentration ranges.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yafei Li, Yanming Ma, Chuantao Zheng, Di Yu, Lien Hu, Shuo Yang, Fang Song, Yadan Li, Shuanghai Liu, Zhanrui Zhang, Yu Zhang, Yiding Wang, Frank K. Tittel
Summary: To effectively monitor gas explosion and coal spontaneous combustion in coal mine, an intrinsically safe and explosion-proof dual-gas sensor system was developed for methane (CH4) and carbon monoxide (CO) measurement. The system achieved different measurement ranges using laser scanning and gas cells, and improved stability and accuracy through gas pre-treatment and temperature compensation algorithm.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Pei-Rong Chen, Li-Kang Chu
Summary: In this study, the hydrates of glyoxal were investigated using infrared absorption spectrometry. The results showed that at low concentrations, glyoxal mainly exists as monomeric dihydrate. These findings provide suitable detection windows for further research on the roles of glyoxal and its hydrates in atmospheric and aerosol chemistry, as well as the relevant reaction kinetics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Nichole O'Neill, Thamires A. Lima, Fabio Furlan Ferreira, Nicolas J. Alvarez, Reinhard Schweitzer-Stenner
Summary: This study determines the main fibril axis of GHG gel-forming fibrils using various techniques and compares the results with simulated data. The analysis suggests that the hydrophobic xz-surfaces of GHG fibrils could be a good target for the adsorption of hydrophobic drugs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Mengyuan Liu, Hanchuang Zhu, Yikun Fang, Caiyun Liu, Xinke Li, Xiaohui Zhang, Lixue Ma, Kun Wang, Miaohui Yu, Wenlong Sheng, Baocun Zhu
Summary: ABHS is an efficient fluorescent probe that can accurately and sensitively detect Al3+ with strong resistance to interference. It also demonstrates excellent detection and imaging capabilities in complex real samples.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Ahmed S. El-Shafie, Evana Rahman, Yasser Gadelhak, Rehab Mahmoud, Marwa El-Azary
Summary: The recycling of waste mandarin peels into biochar (MRBC) has been used as a high performance and cost-effective adsorbent for treating polluted wastewater effluents. Batch adsorption studies were conducted to analyze the adsorption competency of MRBC on two dyes, methylene blue (MB) and basic fuchsin (BF), either in individual solutions or binary combinations. The results showed that MRBC was capable of effectively removing a high percentage of both dyes. However, the adsorption capacity decreased when the dyes were combined. The cost estimation of MRBC production and wastewater treatment indicated that both were relatively low.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Anindita Bhatta, Jahnabi Upadhyaya, Dipak Chamlagai, Lincoln Dkhar, Pynskhemborlang T. Phanrang, Mohan Rao Kollipara, Sivaprasad Mitra
Summary: Derivatives of thiazole-pyrazole fused benzo-coumarin compounds were synthesized and their photophysical properties were investigated. The synthesized coumarin compounds showed potential as therapeutic agents for Alzheimer's disease, inhibiting acetylcholinesterase activity. The presence of human serum albumin was found to affect the inhibition activity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yongwei Duan, Quancheng Liu, Yiju Zhu, Qi Zhang, Xiaohui Duan, Hu Deng, Liping Shang
Summary: In this study, the phase transition of CL-20 was observed using terahertz spectroscopy, and quantum chemical calculations were employed to analyze the vibrations. The results indicated changes in the vibrations of CL-20 before and after phase transition.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yuefeng Gao, Sai Xu, Baojiu Chen
Summary: This study synthesized Cs2NaInCl6 nanocrystals co-doped with Sb3+ and Tb3+ ions as probes for copper ions detection in lubricating oil. The introduction of Sb3+ effectively reduced the band gap of the host material and enabled energy transfer pathway for Tb3+ emission. The doped Tb3+ ions resulted in the suppression of emission due to electron transfer. The Cs2NaInCl6: 2.5 %Sb3+, 40 %Tb3+ NCs exhibited superior sensitivity and selectivity for copper ions detection.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yu Liu, Yue Zhang, Changyao Liu, Ce Wang, Baocai Xu, Li Zhao
Summary: A highly sensitive detection platform for heparin was developed using a cationic fluorescent dye (cresyl violet acetate) as a fluorescence probe. The platform demonstrated high selectivity towards heparin and achieved detection in both HEPES solution and serum.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Lopamudra Roy, Nivedita Pan, Susmita Mondal, Ria Ghosh, Md. Nur Hasan, Neha Bhattacharyya, Soumendra Singh, Kallol Bhattacharyya, Arpita Chattopadhyay, Samir Kumar Pal
Summary: The study focuses on the interaction between reactive oxygen species (ROS) and a spectroscopic probe called Rose Bengal (RB), encapsulated in nanoscopic sodium dodecyl sulphate (SDS) micelles and entrapped in microscopic nylon 66 solid matrix. The research demonstrates efficient interaction between ROS and RB-SDS, and investigates the mechanism of hydroxyl radicals generation. Based on these findings, a prototype device utilizing RB embedded in a nylon thin film for quantification of ROS in extracellular fluids and food materials was developed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiaosong Sun, Qihao Cui, Wenyue Dong, Qian Duan, Teng Fei
Summary: Conjugated porous polymers (CPPs) are promising sensing materials and their application in aqueous media is limited. In this study, we synthesized CPPs with porous structure and prepared nanoparticles, enabling efficient photoluminescence sensing of nitroaromatic explosives in aqueous phase.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Maria Cristina Caggiani, Germana Barone, Paolo Mazzoleni
Summary: Raman spectroscopy is commonly used for studying glassy materials in cultural heritage, but it is more difficult to interpret the spectra and apply the technique with portable instruments. In contrast, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) can be used in archaeometric investigations as it is portable and non-invasive. However, there is limited application of this technique to historical glasses. This exploratory work demonstrates the potential of DRIFTS, in combination with portable X-ray Fluorescence (pXRF) and EDS microanalyses, for studying the composition and alteration of glass samples in cultural heritage.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)