Article
Chemistry, Applied
Lei Sun, Xiaoyu Wang, Paul Fleurat-Lessard, Claude P. Gros, Frederic Bolze, Haijun Xu
Summary: The synthesis and spectroscopic characterization of a series of benzazole derivatives with different carbazole substituents were reported in this article. The photophysical properties of these molecules in different solvents were investigated using UV-vis absorption and fluorescence spectroscopy. The dyes exhibited strong absorption bands in the near ultraviolet region, fluorescence emission in the blue-green region, and large Stokes' shifts. Molecular modeling was utilized to explain their spectroscopic behavior, and they were found to possess high thermal stability.
Article
Physics, Multidisciplinary
Norimasa Sasabe, Motoi Kimata, Tetsuya Nakamura
Summary: In this study, XMCD signal was observed from compensated two-dimensional triangle AFM structures on a Kagome lattice, based on the different absorption coefficients of the three sublattices and the sign of the spin chirality. This XMCD signal is only present when the spin chirality is negative, reflecting the unique charge density anisotropies and directions of spin and orbital magnetic moments in the system.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Atanu Maji, Amitav Biswas, Akash Das, Saswati Gharami, Krishnendu Aich, Tapan K. Mondal
Summary: A novel colorimetric and fluorescent sensing probe CBTA was synthesized and characterized. The probe showed selective turn off fluorescence in the presence of cyanide in a DMSO : H2O medium. The turn off fluorescence response mechanism was attributed to the nucleophilic attack of cyanide ions at the cyano vinyl group of the probe.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Umut Ozuguzel, Adelia J. A. Aquino, Reed Nieman, Shelley D. Minteer, Carol Korzeniewski
Summary: This study investigates the properties of T1 site mimics of laccase enzymes using resonance Raman spectroscopy and time dependent density functional theory calculations, providing a foundation for the development of sustainable technologies.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Biochemical Research Methods
Hongyu Cao, Ruisi Huang, Ting Huang, Qian Tang, Lihao Wang, Xuefang Zheng
Summary: This study investigates the molecular structures and photophysical and chemical properties of Corrole, oxacorrole, and dioxacorrole compounds using density functional theory and time-dependent density functional theory. The results show that the presence of oxygen atoms can enhance the molecular aromaticity and absorption characteristics, and reduce energy level degeneracy, indicating their potential applications as photoelectric materials.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Chemistry, Multidisciplinary
Reshma Rensil Francis, Cheriyan Ebenezer, Rajadurai Vijay Solomon, Paul Wilson
Summary: Developing suitable fluorescent probes for labeling peptides and proteins is still a major challenge. We computationally screened the luminescence properties of twelve recently reported amino acid-coupled benzanthrone 2-aminoacetamide molecules and found that they have stable hydrogen bond interactions, making them suitable for bio-visualization applications.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Sara Suzuki, Kosuke Imamura, Kaori Fujii, Yoshifumi Kimura, Yoshihiro Matano, Masahiro Higashi, Hirofumi Sato
Summary: The highly fluorescent 2-phenylbenzo[b]phospholium salt recently reported exhibits interesting photochemical properties. While the absorption and fluorescence spectra are mainly influenced by the counter anion and solvent, the fluorescence decay is clearly affected by the counter anion. Through quantum chemical computation and the hybrid method 3D-RISM-SCF, the detailed mechanism of the photoprocess is elucidated by exploring plausible structures of ion pairs in methanol and dichloromethane solutions and identifying the charge transfer state.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Spectroscopy
Sha Ding, Aixiang Xu, Aokui Sun, Yong Xia, Yuejun Liu
Summary: The study investigated the effects of substituents on N-(8-quinolyl) salicylaldimine (QS) through theoretical calculations, revealing that the introduction of substituents leads to a bathochromic-shift in absorption and fluorescence spectra, and is more beneficial for the ESIPT process.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Crystallography
Jin Sun, Zongling Ding, Yuanqin Yu, Chuanmei Xie
Summary: The optical properties of hybrid systems composed of silver nanoparticles and azobenzene molecules were studied using a combination of RT-TDDFT and FDTD techniques. The study found that the plasmon resonance of silver nanoparticles can greatly enhance the light absorption of the molecules. Additionally, the resonance peak position and the absorption enhancement ratio also influence the shape of the absorption spectra.
Article
Chemistry, Physical
Federico A. Soria, Chiara Daldossi, Cristiana Di Valentin
Summary: Functionalized titanium dioxide nanoparticles with fluorescent dyes were studied for their adsorption behavior and optical properties. The study found that the adsorption mode of the dye on the nanoparticles affected the charge transfer mechanism, and manipulating the shape of the nanoparticles could control the injection mechanism.
MATERIALS TODAY ENERGY
(2022)
Article
Spectroscopy
Lu Chen, Haixiang He, Xindi Huang, Honghong Xu, Yan Yu
Summary: In this study, the fluorescence mechanism of (E)-4-(3-(benzo[d]thiazol-2-yl)-2-hydroxy-5-methylstyryl)-1-methylpyridin-1-ium (HBTMY) and the excited-state intramolecular proton transfer process (ESIPT) of hydroxyphenyl were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The effects of electron-donating and electron-withdrawing groups on the fluorescence and the ESIPT process were studied by introducing different substituents into HBTMY. The results provide guidance for cell imaging and strategies to adjust and control fluorescence by introducing substituents.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Hongjuan Zhu, Jian Wang, Feng Wang, Eryin Feng, Xiaowei Sheng
Summary: LR-TDDFT simulations of excited-state absorption in fluorene oligomers show good agreement with QR-TDDFT and experimental results. LR-TDDFT has the advantage of lower computational cost scaling as N-4, making it a viable alternative for studying ESA. The influence of exchange correlation functionals in LR-TDDFT and QR-TDDFT for ESA simulations is also found to be similar.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Astronomy & Astrophysics
Sergio V. M. C. B. Xavier, Carolina L. Benone, Luiz C. S. Leite, Luis C. B. Crispino
Summary: In this study, we investigate the scattering behavior of axially incident massless scalar waves by the Kerr-Sen black hole, a charged and rotating black hole solution from heterotic string theory. We calculate the scattering cross section using the partial wave approach for arbitrary incident wavelengths, and compare our results with those of the Kerr-Newman black hole, the general relativistic version of a charged and rotating black hole. Our numerical results demonstrate that these compact objects exhibit similar scattering properties.
Article
Spectroscopy
Xiping Zhu, Shaohui Zheng
Summary: In recent years, the strategy of asymmetric modification has gained popularity in designing new photovoltaic materials due to its effectiveness in improving optoelectronic performance and morphology, thereby increasing power conversion efficiency. However, the influence of fluorinations of terminal groups on the optoelectronic properties of asymmetric small-molecule non-fullerene acceptors remains unclear. In this study, we designed six new molecules by exacerbating the asymmetry through fluorinations of terminal groups and conducted systematic examinations using density functional theory (DFT) and time-dependent DFT calculations to investigate the impact of changed asymmetry on optoelectronic properties. The results showed significant effects of halogenations of terminal groups on molecular planarity, dipole moment, electrostatic potential, exciton binding energy, energy loss, and absorption spectrum, suggesting the potential of the newly designed molecules as asymmetric small-molecule non-fullerene acceptors in photovoltaic applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Polymer Science
Han Jia, Ning Xu, Yoshiki Nagai, Marina Doi, Toshiki Sawada, Takeshi Serizawa, Shinji Ando, Satoshi Habuchi, Tsuyoshi Michinobu
Summary: Aggregation-induced emission (AIE) polymers have been extensively studied for their potential applications in developing new polymer nanoparticles or polymer dots (Pdots) with excellent fluorescence properties. We synthesized conjugated copolymers based on carbazole (Cz) and tetraphenylethene (TPE), a common AIEgen, and found that the presence of an ethynylene spacer between Cz and TPE units resulted in aggregation-caused quenching (ACQ) properties. The ethynylene spacer played a critical role in determining the fluorescent properties of the copolymers in solid states.
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)