Article
Chemistry, Physical
Indu Negi, Raman Jangra, Amit Gharu, John F. F. Trant, Purshotam Sharma
Summary: In this study, the distribution and nature of noncovalent interactions between guanidinium ions (Gdm(+)) and amino acid residues were analyzed in 86 high resolution X-ray structures of proteins. The results showed that acidic amino acids were more likely to interact with Gdm(+), and the backbone amides of nonpolar amino acids were the primary site of interaction. Different types of Gdm(+)-amino acid pairs were classified and their interaction strengths were compared. This study provides statistical and energetics insights into the destabilization or denaturation process of proteins by guanidinium salts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Bingqing Cheng
Summary: This paper presents the S0 method, which utilizes static structure factors computed from equilibrium molecular dynamics simulations to obtain chemical potentials. The method is demonstrated on various systems and addresses the convergence issues in free energy methods and finite size effects.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Chemical
Xingjuan Liang, Dehua Xu, Zhengjuan Yan, Jingxu Yang, Xinlong Wang, Zhiye Zhang, Jingli Wu, Honggang Zhen
Summary: Based on the dynamic method, a quaternary system of ammonium polyphosphate (APP)-urea ammonium nitrate (UAN, CO(NH2)2-NH4NO3)-potassium chloride (KCl)-H2O and its subsystems were systematically investigated. The results showed that the system has multiple solid phase crystallization regions, which can optimize the production and transportation of liquid fertilizers.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Krishna Gopal Chattaraj, Sandip Paul
Summary: The crystallization of uric acid in humans can lead to medical conditions such as gout and kidney stones. Vitamin C has been found to inhibit the aggregation of uric acid, with experimental confirmation of its ability to solubilize the uric acid. Vitamin C interacts with uric acid molecules through hydrogen bonding and aromatic stacking interactions, enhancing the solubility of uric acid aggregates. Encapsulating and dispersing within the surface of aggregated uric acid molecules, Vitamin C plays a role in impacting the aggregation of uric acid, providing valuable insights for drug design against chronic diseases.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dinis O. Abranches, Liliana P. Silva, Monia A. R. Martins, Joao A. P. Coutinho
Summary: This study investigates the impact of water on intermolecular interactions in deep eutectic solvents betaine/urea and choline/urea. The addition of water enhances intermolecular interactions in betaine/urea, hinting at the formation of aggregates, while in choline/urea, water has an asymmetric impact leading to weaker interactions in choline-rich mixtures and stronger interactions in urea-rich mixtures. This research provides insights into how water affects the interactions in these systems.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Daniela Baracaldo-Santamaria, Carlos Alberto Calderon-Ospina, Claudia Patricia Ortiz, Rossember Eden Cardenas-Torres, Fleming Martinez, Daniel Ricardo Delgado
Summary: The solubility of isoniazid in cosolvent systems of PEG 200 + water was investigated at different temperatures. The results showed that the solubility of isoniazid is affected by the concentration of PEG 200 and the temperature. The solution process is driven by entropy in mixtures rich in water and by enthalpy in mixtures rich in PEG 200.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Christian Kiefer, Thomas Neill, Nese Cevirim-Papaioannou, Dieter Schild, Xavier Gaona, Tonya Vitova, Kathy Dardenne, Joerg Rothe, Marcus Altmaier, Horst Geckeis
Summary: The impact of temperature on freshly precipitated ThO2(am, hyd) solid phase was investigated using various methods. The results show that temperature significantly affects the particle size, crystallinity, and the number of hydration waters/hydroxide groups in the solid phase. Additionally, the aging time and pH also have a significant effect on the solubility of the solid phase.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Kang Li, Jia-Min Hu, Wei-Min Qin, Jing Guo, Yue-Peng Cai
Summary: This study demonstrates a method of transforming hydrophobic molecular scaffolds into hydrophilic ones, enhancing solubility and facilitating self-assembly by N/O heteroatom doping. The Hansen solubility parameters and hydrogen bonding solubility parameter provide evidence of the influence of N/O doping species and positions on the solubility.
COMMUNICATIONS CHEMISTRY
(2022)
Article
Chemistry, Physical
P. Xavier, N. Galamba
Summary: The study investigates the hydration and aggregation of alkanes in an aqueous urea solution through molecular dynamics simulations, revealing that urea enhances the hydration of alkanes while slightly affecting their aggregation. Contrary to common belief, urea does not necessarily weaken hydrophobic interactions despite facilitating solvation.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Yu. A. Eroshkin, L. Ts. Adzhemyan, A. K. Shchekin
Summary: A new statistical thermodynamic model is proposed to describe the inverse nonionic aggregates of surfactant molecules in nonpolar solvents. This model considers the coexistence of inverse spherical, globular, and spherocylindrical aggregates without activation barriers between them. It introduces the concept of uniform bulk density and two independent geometric parameters to characterize the transformation of aggregates into different forms. The model shows good agreement with experimental data and predicts the degrees of surfactant micellization in various forms of inverse aggregates.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Jokubas Preiksa, Vilma Petrikaite, Vytautas Petrauskas, Daumantas Matulis
Summary: The aqueous solubility of pharmaceutical substances is crucial for small molecule drug discovery and development, and the use of ionizable groups is common to enhance solubility. This study proposes a model to explore the relationship between the pK(a) shift of ionizable groups and dissolution equilibria. By determining the pK(a) shift and intrinsic solubility of specific compounds, the model provides a more nuanced understanding of intrinsic solubility and may contribute to advancements in drug discovery and development.
Article
Engineering, Environmental
Gietu Yirga Abate, Adugna Nigatu Alene, Adere Tarekegne Habte, Yetayesh Abebaw Addis
Summary: In this study, humic acid modified magnetite nanoparticles were successfully synthesized for the remediation of malachite green. The physio-chemical properties of the nanoparticles were fully examined and their effectiveness in MG removal was confirmed through various characterizations and evaluations.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2021)
Article
Chemistry, Physical
Stefan Hervo-Hansen, Jan Heyda, Mikael Lund, Nobuyuki Matubayasi
Summary: The solvation of caffeine in different salts from the Hofmeister series was studied using molecular dynamics and energy-representation theory. The results showed that cations increased the solubility of caffeine by binding to the polar groups, while anions caused caffeine to aggregate by perturbing water. The excluded-volume effect was found to be the main mechanism for the perturbation of caffeine solvation by salt.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Andrea Arsiccio, Marcello Rospiccio, Joan-Emma Shea, Roberto Pisano
Summary: In this study, a set of parameters for all-atom simulations of HPβCD based on the ADD force field for sugars is proposed, which shows considerably improved prediction of HPβCD self-association and interaction with water compared to the original CHARMM36 description. The simulations further reveal pronounced interactions of HPβCD with both polar and nonpolar moieties, particularly with the aromatic rings of tyrosine, phenylalanine, and tryptophan. Additionally, a preferential orientation of HPβCD's hydrophobic cavity toward the backbone atoms of amino acids suggests a propensity for HPβCD to denature proteins.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Biochemistry & Molecular Biology
Magdalena Ptak-Kaczor, Mateusz Banach, Katarzyna Stapor, Piotr Fabian, Leszek Konieczny, Irena Roterman
Summary: Protein solubility relies on the compatibility of protein surface with polar water environment, influenced by the distribution of polar and hydrophobic residues. The fuzzy oil drop model quantifies the compatibility of hydrophobic distribution in proteins and predicts interactions with molecules of different polarity. Analyzing protein solubility helps in understanding protein folding and complex formation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Physics, Multidisciplinary
Seishi Shimizu, Nobuyuki Matubayasi
Summary: The study examines how interactions in complex solutions can be quantified via number correlations and reveals the equivalence between statistical variable transformation and isochoric number correlations. It demonstrates the invariance of concentration and its fluctuation under ensemble transformation.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Article
Chemistry, Analytical
Julie Lynch, James Sherwood, C. Rob McElroy, Jane Murray, Seishi Shimizu
Summary: In this study, four bio-derived esters were identified as safe and sustainable alternatives to replace dichloromethane in thin-layer chromatography for analyzing small drug molecules. A statistical thermodynamic framework was used to explain the intermolecular interactions influencing the retention factors, and the experimental results were consistent with the theoretical foundation.
ANALYTICAL METHODS
(2023)
Article
Chemistry, Multidisciplinary
Peter B. B. Karadakov, Tom Riley
Summary: Magnetic shielding studies reveal that successive hydrogenation of Ni-II norcorrole weakens and eliminates the central antiaromatic region, leading to a nonaromatic H(8)NiNc compound. Comparisons with aromatic Ni-II porphyrin complex highlight the differences in isotropic shielding distributions and NICS values between aromatic and non-aromatic hydrogenated porphyrin analogues. Based on these findings, H(8)NiNc is predicted to be the most stable member of the H(2)NiNc-H(8)NiNc series.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Peter B. Karadakov, Ben Stewart, David L. Cooper
Summary: The bonding structures of [1.1.1]propellane, bicyclo[1.1.0]butane, bicyclo[1.1.1]pentane, tetrahedrane, and cyclopropane are investigated by analyzing changes in magnetic shielding. It is found that the shielded central region in [1.1.1]propellane suggests a predominantly covalent bonding interaction that cannot be decomposed into individual carbon-carbon bonds. The emergence of this shielded region is traced through a comparison with molecules containing different numbers of fused three-membered carbon rings.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Mehzabin Patel, Seishi Shimizu, Martin A. Bates, Alberto Fernandez-Nieves, Stefan Guldin
Summary: The dynamics of long-term phase separation in binary liquid mixtures are studied by tracking the evolution of size, defect, and mesogen alignment in a binary liquid mixture with a confined liquid crystal-rich droplet. Visualizing the liquid crystal droplet configuration through polarisation microscopy, the research compares experimental findings with computational simulations and explains the differences between bulk phases and confined droplets based on the respective thermodynamics of phase separation. The work provides insights into how phase transitions on the microscale deviate from bulk phase diagrams and has relevance to other material systems.
Article
Chemistry, Physical
Peter B. Karadakov
Summary: The spatial variations in diamagnetic and paramagnetic contributions to the isotropic and zz component of off-nucleus shielding were investigated around benzene and cyclobutadiene using complete-active-space self-consistent field wavefunctions. Despite the differences in their aromaticity, the diamagnetic and paramagnetic contributions exhibit similar behavior in both molecules, shielding and deshielding the rings and their surroundings. The different signs of the nucleus-independent chemical shift in benzene and cyclobutadiene are attributed to changes in the balance between the diamagnetic and paramagnetic contributions, indicating the role of electron density in determining bonding patterns.
Article
Chemistry, Physical
Peter B. Karadakov, Muntadar A. . H. Al-Yassir
Summary: The aromaticity reversals between the ground and singlet states, as well as the triplet states, of naphthalene and anthracene are investigated in this study. The off-nucleus isotropic magnetic shielding distributions were calculated using CASSCF wave functions with GIAOs. The results show that the shielding distributions of aromatic and antiaromatic states in naphthalene resemble the combination of two benzene rings. In anthracene, the energy of the 1La state is lower than 1Lb, resulting in an aromatic S1 state and an antiaromatic S2 state. The lowest antiaromatic singlet state is found to be more antiaromatic than the respective T1 state in both molecules, indicating a difference in (anti)aromaticity between benzene, cyclobutadiene, cyclooctatetraene, and polycyclic aromatic hydrocarbons.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
David L. Cooper, Fabio E. Penotti, Peter B. Karadakov
Summary: Large variations in the ratios between p and s components of individual hybrid orbitals observed in ab initio VB calculations are reevaluated, and their connection to specific energy terms that drive bond formation is established. It is found that these ratios do not accurately indicate the overall hybridization status of the relevant atoms, which only exhibit relatively small variations with the level of theory, regardless of the inclusion of non-dynamical and dynamical electron correlation effects. An alternative orbital representation that better aligns with the overall hybridization of the atoms is examined. Test cases, including CH4, trigonal CH3, and linear distorted triplet CH2, are compared to classical sp(3), sp(2), and sp hybridization models for a central carbon atom.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Seishi Shimizu, Nobuyuki Matubayasi
Summary: More than 100 isotherm models exist for the six IUPAC isotherm types currently, but when different models claiming different mechanisms can fit an experimental isotherm equally well, no mechanistic insights can be reached. Popular isotherm models, like Langmuir, are often applied to complex systems that break their basic assumptions. To overcome this issue, a universal approach has been established to model all isotherm types, attributing the difference to sorbate-sorbate and sorbate-surface interactions systematically.
Article
Chemistry, Multidisciplinary
Seishi Shimizu, Nobuyuki Matubayasi
Summary: This article presents a universal theory of cooperativity in sorption isotherms using statistical thermodynamics principles. The excess number relationship is used to capture the cooperativity of sigmoidal and divergent isotherms, and is combined with the characteristic relationship to derive isotherm equations. These cooperative isotherm equations can be used to fit experimental data with a statistical thermodynamic interpretation of the parameters.
Article
Chemistry, Multidisciplinary
Seishi Shimizu, Nobuyuki Matubayasi
Summary: This paper establishes a universal theory for interpreting and modeling solid/solution sorption by utilizing the Kirkwood-Buff parameter. The authors demonstrate the key role of the Kirkwood-Buff parameter in isotherm classification and generalizing a statistical thermodynamic gas isotherm.
Article
Chemistry, Multidisciplinary
Mohamed Eisa, Dovile Ragauskaite, Jingming Shi, Seishi Shimizu, Tomas Bucko, Clinton Williams, Jonas Baltrusaitis
Summary: This study presents a comprehensive analysis of the water adsorption properties of urea and proposes several empirical kinetic models. The results reveal the interaction mechanism between urea and water vapor, which is of great significance for understanding the behavior and transformations of urea in the environment.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Linda J. McAllister, James Taylor, Natalie E. Pridmore, Alice J. McEllin, Adrian C. Whitwood, Peter B. Karadakov, Duncan W. Bruce
Summary: Strongly halogen-bonded complexes between 4-alkoxyphenyl-4-pyridines and iodine, ICl, and IBr were studied using single crystal X-ray crystallography. The complexes exhibited a liquid-crystalline smectic A phase upon heating, although decomposition was observed. Small-angle X-ray scattering revealed that the complexes formed an antiparallel, head-to-head dimeric arrangement in the mesophase. Quantum chemical calculations demonstrated that the complexes had high dipole moments and the mesophase stability was attributed to antiparallel correlations induced by the strong molecular dipoles.
Article
Chemistry, Physical
Afonso C. Martins, Jordana Benfica, German Perez-Sanchez, Seishi Shimizu, Tania E. Sintra, Nicolas Schaeffer, Joao A. P. Coutinho
Summary: This study experimentally explored the impact of salt doping on the hydrotropy phenomenon and revealed the site-specific interactions between the hydrotrope and solute. The results showed that the pre-aggregation of the hydrotrope is detrimental to the hydrotropic effect, indicating that solute-induced clustering of the hydrotrope is the predominant mechanism of hydrotropy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Dinis O. Abranches, Bruna P. Soares, Ana M. Ferreira, Seishi Shimizu, Simao P. Pinho, Joao A. P. Coutinho
Summary: Inspired by the recently proposed cooperative mechanism of hydrotropy, this work investigates the impact of apolar volume and polar group position on the performance of hydrotropes. The results show that the size of alkyl chains has a significant impact on the ability of hydrotropes to enhance solubility, while the relative position of hydroxyl groups has a smaller effect. Contradictory findings at different hydrotrope concentrations are resolved using theoretical and experimental techniques, revealing that self-aggregation negatively affects the performance of hydrotropes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Leping Chen, Yanfen Wang, Tingyu Shi, Tiantian Ma, Yang Li, Huayu Qiu, Shouchun Yin, Meier Gu
Summary: This study successfully overcame the limitations of the heavy atom effect by introducing iodine atoms and innovatively enhancing the structure while weakening stacking behavior, achieving high efficiency and precision in photodynamic therapy and photothermal therapy.
Article
Chemistry, Applied
Bingpeng Guo, Honghan Sa, Peng Zhang, Guiwen Hao, Mengyu Li, Qingqing Jiang, Baoying Li, Wei Shu, Changxiang Shao
Summary: The design of ratiometric fluorescence probes with large Stokes shift is of great significance in detecting and imaging target substances in complex organisms. In this study, a novel fluorophore with a large Stokes shift was easily obtained, and a fluorescence probe based on it demonstrated rapid response, high selectivity, and sensitivity towards peroxynitrite. The probe also showed excellent biocompatibility and remarkable mitochondrial targeting ability, making it suitable for proportional imaging of peroxynitrite in living cells and zebrafish.
Review
Chemistry, Applied
Haidong Huang, Xiaohui Wang, Xinyang Li, Yichen Li, Guojin Liu, Lan Zhou, Jianzhong Shao
Summary: This article introduces the application of responsive photonic crystals in anti-counterfeiting technology, with a focus on the preparation principle, classification, and preparation methods.
Article
Chemistry, Applied
Yunpeng Wang, Tao Zhao, Xiaoye Bi, Chencheng Lv
Summary: In this study, three novel carbene dyes were designed to achieve environmentally friendly dyeing processes. The dyes formed covalent bonds with fibers and exhibited good dyeing performance and high color fastness. These findings highlight the potential of the novel carbene dyes in promoting green production in the textile industry.
Review
Chemistry, Applied
Yizhe Yan, Xiaopei Zhu, Jia-Xin Cao, Yuan He, Shaoqing Li, Jian-Yong Wang
Summary: In this paper, 1,3,5-triazine dyes were successfully synthesized and their photophysical properties were studied. Two probes were selected for further investigation, showing promising applications in various fields.
Article
Chemistry, Applied
Xin Hu, Tongsheng Huang, Lihua Chen, Weifeng Zhu, Fengjie Deng, Xiancai Li, Jianwen Tian, Meiying Liu, Xiaoyong Zhang, Yen Wei
Summary: This study presents the synthesis of fluorescent cyclomatrix polyphosphazene spheres with aggregation-induced emission (AIE) feature and biodegradable potential for controlled drug delivery. The resulting micelles exhibit high water dispersibility, desirable fluorescence performance, and high drug loading capacity. They can effectively release the encapsulated drug in physiological solution and show excellent biological imaging ability and cytotoxicity against cancer cells.
Article
Chemistry, Applied
Yanzhu Liu, Yanghui Lei, Dongyan Li, Guangkui Li, Dongping Li, Yongxiu Li
Summary: In this study, luminescent lanthanide nanoparticles were synthesized as a dual emission turn-off probe for detecting 2,6-pyridinedicarboxylic acid (DPA) in water. The nanoparticles showed good dispersion and water stability, and achieved low detection limits for DPA. They also exhibited high recoveries in various samples.
Article
Chemistry, Applied
Jung Jae Do, Jong Ryeol Kwon, Donghan Kim, Jae Woong Jung
Summary: This study presents a defect passivation approach using coumarin dye as a multi-functional passivating agent of perovskite films to boost power conversion efficiency and operating stability of PSCs. The incorporation of coumarin dye improves the film morphology, enhances carrier extraction/transport, and suppresses trap-assisted recombination in the perovskite films. The optimized device demonstrates impressive reliability and practical applicability, maintaining over 90% of its initial PCE after being exposed to continuous indoor lighting irradiation for 2000 hours.
Article
Chemistry, Applied
Gang Wang, Yu-Chang Wang, Jing Lu, Wen-Fu Yan, Juan Jin, Yuan-Peng Wang, Jia-Jia Zhang, Hui-Jie Zhang, Hao Dong, Xi-Guang Liu
Summary: A new Ni(II) compound with good solid-state fluorescence performance and stability was synthesized, and it showed outstanding detection properties for various substances in aqueous solutions. This compound has the potential to be a multifunctional sensor.
Article
Chemistry, Applied
Luyao Wei, Shenglong Shang, Yu Zheng, Jie Liu, Ping Zhu
Summary: This study developed a facile method to create high saturation and durable structural colors on cotton fabrics. The colors are regulated by adjusting the size of magnetic particles and can be conveniently printed on fabrics using photo masks on transparent films.
Article
Chemistry, Applied
Zhao Jiang, Qing Zhang, Zhaoyu Kong, Ruijie Qiao, Zichuan Liu, Linzhou Song, Senqiang Zhu, Rui Liu, Hongjun Zhu
Summary: Three heteroleptic Ir(III) complexes with different electron-donating aryl groups were synthesized and their optical properties were investigated. It was found that all three complexes exhibited aggregation-induced phosphorescence emission (AIPE) behaviors, and the relationship between the size of organic ligands and AIPE behaviors was characterized. Ir-PhCz showed the best imaging of latent fingerprints due to its green light emission and high quantum yield.
Article
Chemistry, Applied
Zhijun Ruan, Chunxia Fan, Xuanrong Wang, Dong Shao, Xiaodong Yang, Wentao He, Tao Xu, Junqi Lin, Zhengfang Tian
Summary: A novel thioketal-based probe has been designed for rapid and accurate detection of mercury (II) ions, showing different fluorescence characteristics in various states. The probe exhibits excellent selectivity and specificity, making it suitable for Hg2+ detection in water solutions.
Article
Chemistry, Applied
Jianjun Huang, Xuan Zhao, Daniel Escudero, Luc Van Meervelt, Dongbin Zheng, Yuyu Fang, Wim Dehaen
Summary: A series of BOAHY compounds were successfully synthesized and showed versatile applications as a platform for designing novel fluorescent probes, especially in selective recognition.
Article
Chemistry, Applied
Roman V. Larkovich, Victoria E. Shambalova, Savva A. Ponomarev, Alexander S. Aldoshin, Boris N. Tarasevich, Konstantin A. Lyssenko, Valentine G. Nenajdenko
Summary: An efficient synthetic protocol for the preparation of novel 1,7-difluorinated BODIPYs was elaborated. Their photophysical properties were studied and the effect of 2,6-substituents was evaluated using DFT calculations.
Article
Chemistry, Applied
Haneul Kim, Byungjin Koo
Summary: In this study, a lithium ion sensing methodology based on fluorinated naphthalene compounds using 19F NMR and UV-vis spectroscopy is reported. The binding of lithium ions to the compounds is confirmed by changes in chemical shifts and peak broadening. Additionally, the effect of different crown ether ring sizes on the binding ability is observed. This study provides a new method for lithium ion sensing using spectroscopy.
