Article
Biochemistry & Molecular Biology
Arantza Zornoza, Itziar Velaz, Gustavo Gonzalez-Gaitano, Maria Cristina Martinez-Oharriz
Summary: This study investigated the complexation of GEM with β-CD and its derivatives under different conditions. Stable constants were determined using multiple techniques, and the advantages and drawbacks of each analytical technique were discussed. Additionally, the thermodynamic parameters of complexation were studied, and the complexation of solid dispersions was evaluated using X-ray diffraction.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Oriele Palumbo, Adriano Cimini, Francesco Trequattrini, Jean-Blaise Brubach, Pascale Roy, Annalisa Paolone
Summary: Understanding the intermolecular forces in ionic liquids is crucial for understanding their properties. This study investigated weaker hydrogen bonding in aprotic liquids by combining computational study and far-infrared spectroscopy on four imidazolium-based ILs with different anions. The results demonstrated that the ion pairs in these ILs exhibit moderate to weak hydrogen bonding with the anions, with specific absorption bands corresponding to hydrogen bond stretching observed in the far-infrared spectrum. Additionally, phase transitions as a function of temperature were detected, and the difference in energy between H-bonded and dispersion-governed configurations was evaluated from the infrared spectra analysis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Mwadham M. Kabandaa, Indra Bahadur
Summary: In this theoretical study, the preferred geometry arrangement of the cation/anion units in the [EMIM][DCA] ionic liquid and its interaction with a water co-solvent molecule were investigated for the first time. DFT and MP2 methods were used for comparison. The results showed that the cation/anion units in the ionic liquid are mainly stabilized by a combination of hydrogen bonding and dispersion interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Yunying Xu, Aiyou Hao, Pengyao Xing
Summary: This study reports a weak halogen bond type that induces the formation of supramolecular helical structures in both solid and solution states. Experiments with p-conjugated phenylalanine derivatives show that hydrogen bonds and halogen bonds respectively drive 21 helical packings, with small bond energies.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Chemistry, Physical
Francisco Zaera
Summary: Catalysis in industrial chemical processes has long been studied through various spectroscopic techniques like vibrational and X-ray spectroscopies, allowing for a molecular-level understanding of catalytic mechanisms. These techniques help researchers explore the intricate details of catalytic processes and advancements in the field.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Multidisciplinary
Andrew M. L. West, Nicholas Dominelli-Whiteley, Ivan V. V. Smolyar, Gary S. S. Nichol, Scott L. L. Cockroft
Summary: Crystallographic and computational studies suggest favourable interactions between polarizable arenes and halogen atoms. However, quantification of these interactions in solution has been hindered by the steric demands of the halogens. This study synthesized molecular balances and used H-1 NMR spectroscopy to quantify halogen-arene contacts in various solvents, revealing that the interaction trend is aligned with increasing exchange repulsion rather than dispersion.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Steven van Terwingen, Ruimin Wang, Ulli Englert
Summary: The ditopic molecule HacacMePz combines two different Lewis basic sites and forms a crystalline adduct with TFDIB, showing additional short contacts.
Article
Biochemical Research Methods
Benjamaporn Supawat, Khin TheNu Aye, Janejirarak Ritpanja, Wiphaporn Nueangwong, Suchart Kothan, Jie Pan, Montree Tungjai
Summary: The study characterized the spectra of saliva samples from patients with oral cancer disease and normal subjects using fluorescence, absorption, and H-1-NMR spectroscopy, and found that the characteristic spectra were different between the two groups. Differences were observed in autofluorescence emission spectra and synchronous spectra of saliva between normal subjects and oral cancer patients, as well as in absorption intensity and metabolites detected via H-1-NMR spectroscopy. These findings suggest the potential for identifying saliva biomarkers to distinguish patients with oral cancer disease from normal subjects.
JOURNAL OF FLUORESCENCE
(2021)
Article
Chemistry, Physical
Jindrich Fanfrlik, Jiri Brynda, Michael Kugler, Martin Lepsik, Klara Pospisilova, Josef Holub, Drahomir Hnyk, Jan Nekvinda, Bohumir Gruner, Pavlina Rezacova
Summary: This paper provides the first example of B-H...pi hydrogen bonding in a protein-ligand complex through high-resolution X-ray crystallography and quantum-chemical calculations. The study demonstrates that the B-H...pi interaction is stabilized by dispersion, followed by electrostatics. It also shows that the similar C-H...pi interaction is twice as strong, with a slightly smaller contribution of dispersion and a slightly higher contribution of electrostatics. Such insights will facilitate the rational design of future protein ligands, controlling these types of non-covalent interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Pharmacology & Pharmacy
Maryam Rahmani, Vijith Kumar, Julia Bruno-Colmenarez, Michael J. Zaworotko
Summary: This article discusses the crystal engineering of ionic cocrystals composed of azole functional groups. Through data mining and structural characterization of new ICCs, insights into the hierarchy of NH+···N supramolecular heterosynthons were obtained, highlighting their importance in cocrystal design.
Article
Chemistry, Multidisciplinary
Biao Li, Gwenaelle Rousse, Leiting Zhang, Maxim Avdeev, Michael Deschamps, Artem M. Abakumov, Jean-Marie Tarascon
Summary: The current exploration of high-energy-density cathode materials for Li-ion batteries is mainly focused on Li-rich or Ni-rich oxides, which both have practical challenges. This study combines these two concepts to obtain Li-rich Ni-rich oxides for more practical high-energy-density cathodes.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Analytical
Cafer Tufan Cakir, Tobias Piotrowiak, Uwe Reinholz, Alfred Ludwig, Franziska Emmerling, Christina Streli, Ana Guilherme Buzanich, Martin Radtke
Summary: In this study, the use of nondestructive, depth-resolved, element-specific characterization using grazing exit X-ray absorption near-edge structure spectroscopy (GE-XANES) is proposed to investigate the corrosion process in compositionally complex alloys (CCAs). The setup allows for scanning-free, nondestructive, depth-resolved analysis in a sub-micrometer depth range for layered materials. The findings demonstrate the potential of this approach for studying surface catalysis and corrosion processes in real-world materials.
ANALYTICAL CHEMISTRY
(2023)
Article
Instruments & Instrumentation
Weilin Ye, Xiaohuan Xu, Zikun Xia, Wenxuan Luo, Weihao Liu, Fupei Wu, Shengping Li, Fengtao Wang, Chuantao Zheng, Alessandro Simeone
Summary: This article presents a near-infrared gas sensor system that uses symmetrized dot pattern (SDP) technique to transform the time waveforms from infrared absorption spectroscopy (IAS) into visible graphs for methane detection. By updating the SDP equations with the maximum detection value, the detection sensitivity of the system is improved.
INFRARED PHYSICS & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Marta Gordel-Wojcik, Marcin Nyk, Agnieszka Bajorek, Eugeniusz Zych, Marek Samoc, Beata Jedrzejewska
Summary: A common design motif in organic dye compounds involves the use of an electron donor and acceptor linked by a conjugated bridge. In this study, we synthesized two styrylpyridinium dyes and investigated their photophysical properties. The results showed that the dye structure significantly influenced the absorption and fluorescence properties. Furthermore, the difference in two-photon absorption between the monomer and trimer was larger than expected, and the presence of beta-cyclodextrin led to the formation of inclusion complexes.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Spectroscopy
Jiemin Qiu, Danhong Zeng, Yichun Lin, Weihao Ye, Congcong Chen, Zhiqiang Xu, Guangqi Hu, Yingliang Liu
Summary: In this study, nitrogen-containing carbon polymer dots (N-CPDs) were synthesized and used to detect Co2+ ions in water samples by taking advantage of their excellent UV absorption properties. The detection methods showed good linearity and had the advantages of simple operation, remarkable selectivity, and small sample size. The development of the UV absorption properties of carbon dots for ion detection was proven to be feasible.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
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)