Article
Chemistry, Multidisciplinary
Dongqing Kong, Tonghui Cai, Haodong Fan, Haoyu Hu, Xiaohui Wang, Yongpeng Cui, Dandan Wang, Yesheng Wang, Han Hu, Mingbo Wu, Qingzhong Xue, Zifeng Yan, Xuejin Li, Lianming Zhao, Wei Xing
Summary: Aluminum ion batteries (AIBs) have potential for energy storage, but current graphite cathode materials are limited. A new type of cathode materials, polycyclic aromatic hydrocarbons (PAHs), specifically anthracene, show high specific capacity and cycle stability, providing a promising option for AIBs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Ceramics
J. J. Mao, S. K. Zhu, G. Q. Zhang, X. Chen, L. T. Chen, F. Yang, K. M. Qin, T. S. Wang, H. B. Peng
Summary: In this study, borosilicate glasses were doped with strontium oxide and zirconium dioxide to simulate the effect of beta decay on vitrified materials. The structural changes were characterized using various techniques. The results showed that the increase in zirconium dioxide concentration led to a decrease in hardness and modulus, an increase in [BO3] units, and a decrease in Si-O-Si bonds. It was concluded that the real effect of beta decay cannot be accurately simulated by external electron irradiation alone and the changes in composition caused by the decay should not be ignored.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Chemistry, Physical
Sergey A. Katsyuba, Timur I. Burganov
Summary: This study uses an efficient protocol to model the structure and IR spectra of liquids and solutions, and examines the aqueous solutions of cytosine. The cluster model of a solute surrounded by the first solvation shell of solvent molecules successfully reproduces experimental vibrational frequencies and relative IR and Raman intensities. Different simulation methods are used to obtain Raman spectra and it is found that the PBE functional fails in the simulations of Raman scattering. The changes in Raman and IR bands of cytosine due to hydration are attributed to the combined effect of solute-solute and solute-solvent hydrogen bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sergey A. Katsyuba, Timur I. Burganov
Summary: A recently developed efficient protocol for explicit quantum mechanical modeling of liquids and solutions was used to study aqueous solutions of cytosine. It was found that a cluster model consisting of the solute surrounded by the first solvation shell of solvent molecules was sufficient to reproduce experimental vibrational frequencies and relative intensities of IR and Raman spectra. The influence of hydration on the vibrational modes and properties of cytosine can be attributed to the combined effect of solute-solute and solute-solvent hydrogen bonds involving at least 30 water molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Instruments & Instrumentation
James A. de Haseth
Summary: There is considerable confusion when naming vibrations in infrared and Raman spectra, with one common error being the misidentification of some stretching and bending vibrations as asymmetric. In reality, there are no truly asymmetric vibrations, as such vibrations involve rotations and translations. The correct term for these vibrations is antisymmetric, as demonstrated through molecular symmetry operations.
APPLIED SPECTROSCOPY
(2022)
Article
Chemistry, Analytical
Maximilien Gibier, Pierre Girods, Yann Rogaume
Summary: The study investigates the release of HNCO from the depolymerization of cyanuric acid by pyrolysis and attempts to calibrate using FTIR spectrometry. The results show that gaseous HNCO is the major product under certain conditions, and a calibration equation is calculated for HNCO gas content using mass balance and FTIR measurement. Additional tests are conducted to verify the reliability of the calibration.
VIBRATIONAL SPECTROSCOPY
(2021)
Article
Crystallography
Mykhailo Valakh, Alexander P. Litvinchuk, Yevhenii Havryliuk, Volodymyr Yukhymchuk, Volodymyr Dzhagan, Dmytro Solonenko, Sergei A. Kulinich, Lyudmyla Piskach, Yuriy Kogut, Lu He, Dietrich R. T. Zahn
Summary: AgGaGeS4 is a promising material with desired nonlinear properties in the infrared range. Experimental phonon and Raman spectra of AgGaGeS4 single crystals synthesized by modified Bridgman method are presented. The infrared absorption spectra are obtained from fitting reflectivity to a dielectric function model. Temperature dependence of Raman spectra is investigated between room temperature and 15 K.
Article
Materials Science, Multidisciplinary
Zibing Yu, Houbo Zhou, Fengxia Hu, Chang Liu, Shuaikang Yuan, Donghui Wang, Jiazheng Hao, Yihong Gao, Yangxin Wang, Bingjie Wang, Zhengying Tian, Yuan Lin, Cheng Zhang, Zhuo Yin, Jing Wang, Yunzhong Chen, Yunliang Li, Jirong Sun, Tongyun Zhao, Baogen Shen
Summary: This study reports a colossal barocaloric effect achieved by utilizing high entropy amorphous polyethylene glycol (PEG). By introducing polyethylene terephthalate (PET) to solidify PEG while retaining high entropy, a significant barocaloric entropy change is achieved. This research paves the way for exploring full solid-state barocaloric materials by utilizing the large disordering of liquid phases.
NPG ASIA MATERIALS
(2022)
Article
Chemistry, Physical
Katharina A. E. Meyer, Arman Nejad
Summary: This study examines the cis-trans-isomerism of the propiolic acid monomer using linear Raman jet spectroscopy, analyzing the vibrational characteristics and comparing the infrared spectra of different conformers to determine the properties of specific bands.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Silvan Kaser, Eric D. Boittier, Meenu Upadhyay, Markus Meuwly
Summary: In this study, a practical and affordable method for calculating anharmonic frequencies using machine-learned models is presented, which shows high accuracy in assigning experimentally measured frequencies to molecular motions of small- to medium-sized molecules.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Optics
Linxuan Li, Siqi Zhu, Lu Cheng, Hongsheng Qi, Yu Fan, Wei Zheng
Summary: Raman and infrared reflectance spectroscopy were used to study GaN single crystals with different doping types and carrier concentrations. The characteristic spectra related to the carrier concentration were observed and fitted to obtain the accurate carrier concentration of the GaN crystals, which agreed well with the results from Hall measurement.
JOURNAL OF LUMINESCENCE
(2022)
Article
Environmental Sciences
Hangwei Wang, Zhanren Liu, Shaojie Liu, Ruoru Yang, Yifei Wang, Yiying Gu, Min Wu, Ruihua Dong, Bo Chen
Summary: Catechin has potential therapeutic benefits in treating kidney stones induced by co-exposure to MEL and CYA. It significantly reduces crystal deposition and pathological damage, and decreases renal injury markers.
Article
Chemistry, Physical
Archana Gaurav, Vishal Prasad Sharma, Priyanka Sonker, Ashish Kumar Tewari
Summary: In this study, a tripodal molecule with a unique structure was synthesized and its conformation was investigated using X-ray crystallography and theoretical calculations to assess its stability in different states.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Zhiliang Jin, Youlin Wu
Summary: Graphdiyne (GDY), a new two-dimensional carbon hybrid material, has gained significant attention due to its unique properties in photocatalytic activity. In this study, researchers successfully developed a new method for the low-cost and high-yield production of GDY. Experimental results demonstrated that this one-pot conjugation method offers simplicity and obvious universality.
Article
Chemistry, Physical
Wulan Zeng, Xia Wang, Xiangjun Kong, Youwang Li, Yunju Zhang
Summary: A new spirocompound (DMP) with a thiourea group was designed and synthesized, and its structure was confirmed by various analytical techniques. Theoretical calculations using density functional theory showed good agreement with experimental results. DMP exhibited a HOMO-LUMO energy gap of 3.88 eV and thermal stability up to 200°C. Furthermore, properties such as Mulliken population analysis, Hirshfeld surfaces analysis, MEP, NLO, and NBO of DMP were discussed.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
A. J. Lopes Jesus, Igor Reva, Cludio M. Nunes, Jose P. L. Roque, Sandra M. V. Pinto, Rui Fausto
CHEMICAL PHYSICS LETTERS
(2020)
Article
Chemistry, Physical
Filipe Belarmino de Lima, Gessenildo Pereira Rodrigues, Juracy Regis de Lucena Junior, Elizete Ventura, Rui Fausto, Igor Reva, Silmar Andrade do Monte
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2020)
Article
Chemistry, Physical
Claudio M. Nunes, Nelson A. M. Pereira, Igor Reva, Patricia S. M. Amado, Maria L. S. Cristiano, Rui Fausto
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Physical
Jose P. L. Roque, Archna Sharma, Mario T. S. Rosado, Rui Fausto, Igor Reva
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Organic
Igor Reva, A. J. Lopes Jesus, Claudio M. Nunes, Jose P. L. Roque, Rui Fausto
Summary: The photochemistry of matrix-isolated 1,3-benzoxazole and related isomeric compounds was investigated by excitation with UV light of different wavelengths. The study revealed distinct photochemical behaviors and reaction pathways for each compound, providing insights into their electronic structures and reactivity. The mechanistic analysis of the photoprocesses sheds light on the transformation of different functional groups and the formation of various photoproducts.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Spectroscopy
M. Rozenberg, R. Fausto, I Reva
Summary: The study presents the FTIR spectra analysis of polycrystalline hypoxanthine, xanthine, adenine, and guanine in the presence of NH and isotopically substituted ND. It discusses the effects of temperature on H-bonding bands and correlations between spectral and thermodynamic parameters. Strategies for evaluating hydrogen bonding properties using empirical correlations and quantum mechanical data are also discussed, highlighting the advantages and drawbacks of combining these methods.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Nelson A. M. Pereira, Claudio M. Nunes, Igor Reva, Rui Fausto
Summary: Thiotropolone isolated in argon and xenon matrices or in a neat solid at low temperature exists only in the thione-enol form, which can undergo tautomerization upon visible light irradiation. The tautomerization process has been studied through computations and experiments, showing an energy barrier and the ability to induce transformation under specific conditions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
A. J. Lopes Jesus, Rui Fausto, Igor Reva
Summary: In this study, carvacrol monomers were trapped in a cryogenic argon matrix and characterized by infrared spectroscopy. Quantum chemical calculations were used to characterize the conformational landscape of the isolated molecules, leading to the identification of four conformers on the potential energy surface, with the two most stable ones distinguished based on their relative abundance under broadband infrared light exposure. Additionally, irradiation with broadband UV light resulted in the cleavage of the OH group, leading to the formation of alkyl-substituted cyclohexadienones, which underwent subsequent valence and isomerization reactions. Decarbonylation of the photoproducts was observed for longer irradiation times.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Biochemistry & Molecular Biology
A. J. Lopes Jesus, Juracy Regis de Lucena Junior, Rui Fausto, Igor Reva
Summary: In this study, the different conformers of monomers of meta-fluorophenol were identified and their vibrational characteristics were determined using experimental observations in cryogenic argon and nitrogen matrices. Mechanistic insights into conformational isomerism and phototransformations were also explored.
Article
Chemistry, Organic
Jose P. L. Roque, Mario T. S. Rosado, Rui Fausto, Igor Reva
Summary: Monomers of benzimidazole trapped in an argon matrix were characterized as 1H-tautomers and their photochemistry was investigated. Photoproducts including 4H and 6H-tautomers and isocyano-containing compounds were identified. Mechanistic analysis revealed two reaction pathways involving cleavage of NH bond or five membered ring, leading to the formation of radicals and subsequent recombination with detached H atoms.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Environmental Sciences
Maria Ines Roque, Joao Gomes, Igor Reva, Artur J. M. Valente, Nuno E. E. Simoes, Paula V. V. Morais, Luisa Duraes, Rui C. C. Martins
Summary: Ensuring drinking water quality is crucial for public health, especially in the context of increasing industrialization. Disinfection is a key process, but it leads to the formation of unwanted disinfection byproducts (DBPs) that negatively impact human health. Stricter regulations and techniques for DBP removal have been developed, but further research is needed to monitor and control these contaminants in water distribution systems.
Article
Chemistry, Multidisciplinary
Ozan Unsalan, Berguzar Yilmaz, Igor Reva
Summary: In this study, the first detailed computational characterization of a hexacoordinated iron-cyano-carbonyl (ICC) complex was reported. The effects of medium polarity on the stability and vibrational properties of the complex were investigated.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Chemistry, Physical
A. J. Lopes Jesus, Mario T. S. Rosado, R. Fausto, I. Reva
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Sandor Gobi, Igor Reva, Gyorgy Tarczay, Rui Fausto
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Physical
Maciej J. Nowak, Igor Reva, A. J. Lopes Jesus, Leszek Lapinski, Rui Fausto
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
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)
