Article
Chemistry, Analytical
Xin He, E. Huanyu, Guoyu Ding
Summary: By using a multi-objective optimization algorithm, the NSGAII-CARS algorithm identified the characteristic spectral regions of two amino acids and determined the influential functional groups for quantitative analysis. The results of applying this algorithm for amino acid quantitation were superior to traditional algorithms.
ANALYTICAL METHODS
(2023)
Article
Physics, Multidisciplinary
Katarzyna Bielska, Aleksandra A. Kyuberis, Zachary D. Reed, Gang Li, Agata Cygan, Roman Ciurylo, Erin M. Adkins, Lorenzo Lodi, Nikolay F. Zobov, Volker Ebert, Daniel Lisak, Joseph T. Hodges, Jonathan Tennyson, Oleg L. Polyansky
Summary: This research measures and calculates the intensities of lines in the near-infrared second overtone band (3-0) of (CO)-C-12-O-16 with an unprecedented level of precision and accuracy. Results from two laboratories using two independent techniques show agreement between theory and experiment better than 1 parts per thousand. Similarly, Fourier transform spectroscopy measurements of stronger lines in this band also demonstrate consistency with theory at the 1 parts per thousand level. This highly accurate set of intensities can serve as a reference for future spectroscopic peak area measurements to reduce biases.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Denis Andzheevich Sapegin, Danila Alexandrovich Kuznetsov, Joseph C. Bear
Summary: This article investigates the synthesis approaches and properties analysis of 1,2-disulfonimide fragment, and reveals the peculiarities of chlorination reaction and oxidation reaction.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Abdullah Al Mamun, Jakir Hossain, Shishir Ghosh, Michael G. Richmond, Shariff E. Kabir
Summary: The reactions of [Ru3(CO)10(mu-dppf)] (1) with 1,3-propanedithiol and 1,2-ethanedithiol were investigated. The major product obtained from the reaction with 1,3-propanedithiol was [HRu3(CO)8(mu-SCH2CH2CH2SH)(mu-dppf)] (2), while the reaction with 1,2-ethanedithiol led to the formation of [HRu3(CO)8(mu-SCH2CH2SH)(mu-dppf)] (4) in low yield. In contrast, the reaction with 1,3-propanedithiol at 110 degrees C resulted in the formation of the dinuclear [Ru2(CO)4(mu-SCH2CH2CH2S)(mu-dppf)] (3).
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Multidisciplinary
Jiaxi Xu
Summary: 1,2-Oxaphosphinane and 1,2-oxaphosphinine 2-oxides and their benzo derivatives, delta-phosphonolactones and delta-phosphinolactones, also known as delta-phostones and delta-phostines, are important heterocyclic compounds with crucial core structures in biologically active compounds and organic materials. Various synthetic methods, including cyclization strategies and cycloadditions, have been developed for the synthesis of these compounds. This review provides an overview of the strategies and further development in the synthesis of 1,2-oxaphosphinane and 1,2-oxaphosphinine 2-oxide derivatives.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Junggil Kim, Sang Kyu Kim
Summary: The photofragmentation dynamics of the cis and trans isomers of 1,2-dibromoethylene were studied using multiphoton excitation, revealing isomer-specific reactivity. The Br-2(+) product ion from the cis isomer preferentially originates from a specific photon energy for unimolecular reactions, while anisotropic kinetic energy components of Br+ and Br-2(+) from the trans isomer appear at higher photon energies. The transition dipole moment of the strongest oscillator strength indicates the orientation of the transition for the trans and cis isomers, leading to fast anisotropic components in the product distributions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Eva M. Zolnhofer, Adedamola A. Opalade, Timothy A. Jackson, Frank W. Heinemann, Karsten Meyer, J. Krzystek, Andrew Ozarowski, Joshua Telser
Summary: The study characterized the ground-state electronic structure of the octahedral coordination complex trans-[CrCl2(dmpe)(2)] using high-frequency and high-field electron paramagnetic resonance (HFEPR) spectroscopy. The complex was found to have a complex electronic structure, which was well reproduced by computational methods.
INORGANIC CHEMISTRY
(2021)
Review
Chemistry, Multidisciplinary
Jiaxi Xu
Summary: 1,2-Oxaphospholane and 1,2-oxaphosphole 2-oxides, ?-phosphonolactones and ?-phosphinolactones, are crucial structural motifs of biologically active compounds. Various synthetic methods, including cyclization, annulation, cycloaddition, ring expansion and contractions, have been developed for their synthesis. This review provides an overview of these strategies and further developments for the synthesis of these important five-membered phosphaheterocycles.
Article
Chemistry, Applied
Shashank Shekhar, Shreya Sharma, Jude A. Okolie, Amit Kumar, Bhasha Sharma, Mahendra Kumar Meena, Ajay Kumar Bhagi, Anjana Sarkar
Summary: The study successfully synthesized and characterized a series of novel Schiff base-derived metal complexes. The ligand and metal complexes were characterized using various experimental methods, and it was found that the metal complexes exhibited good biological activity and interacted with specific receptors.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Organic
Christian. L. Jankovic, F. G. West
Summary: Oxygenated-1,2-cyclohexadienes and their unsubstituted counterpart can be generated by fluoride-induced desilylation and undergo cycloaddition reactions with a variety of alkene traps, forming bicyclo[4.2.0]octenes. The reaction shows good regioselectivity and modest diastereoselectivity.
Article
Chemistry, Physical
Nghia Tuan Duong, Yusuke Nishiyama
Summary: This study presents a new experimental method for detecting proton and nitrogen correlations in solid-state nuclear magnetic resonance (NMR). This method is significant for the structural determination of biological and chemical systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Chemistry, Organic
Jiaxi Xu
Summary: 1,2-Azaphosphinane and 1,2-azaphosphinine 2-oxides are important azaphosphaheterocycles and play crucial roles in biological and organic material compounds. We have described various strategies for their synthesis, including cyclization, condensation, and cycloaddition.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
I. U. Nkole, S. O. Idris, I. Abdulkadir, A. D. Onu
Summary: Understanding the binding mode of antioxidants kinetically is important in medicine. A spectrophotometric method was used to explore the application of the Piszkiewicz model in the electron transfer reaction. The study found that the reaction is influenced by acidity and medium, and the charge distribution contributes to the redox efficiency. Sodium chloride and sodium dodecyl sulfate also affect the reaction rate. The investigation also revealed the endothermic nature of the process.
SCIENTIFIC REPORTS
(2022)
Article
Nanoscience & Nanotechnology
Wenxiao Gong, Yang Yang, Yulan Li, Heng Guo, Xiaobin Niu
Summary: By replacing long-chain oleate ligands on the surface of CsPbBr3 nanocrystals with short-chain 1,2-ethanedithiol ligands through solid-state ligand exchange method, the separation and transport of photogenerated carriers were improved, leading to a higher photocurrent density.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Materials Science, Paper & Wood
Sinin Hamdan, Khairul Anwar Mohamad Said, Md Rezaur Rahman, Marini Sawawi, Aaliyawani Ezzerin Sinin
Summary: The sound elements of a traditional instrument, the six strings sape, were studied. The frequency was evaluated using a frequency spectrum and a time frequency plane, with recordings made using PicoScope oscilloscopes and Adobe Audition software. Fourier spectra analysis identified partial frequencies up to the 10th overtone. The sape demonstrated a consistent harmonic overtone pattern in its acoustic spectrum. The open strings and frets of the sape were analyzed, revealing specific notes for each string and the characteristics of the instrument.
Article
Biology
Ivana Labounkova, Rene Labounek, Radim Kolar, Ralf P. Tornow, Charles F. Babbs, Collin M. McClelland, Benjamin R. Miller, Igor Nestrasil
Summary: Video-recordings of retinal pulsatile patterns in the human eye are influenced by heart rate and age, which has significant implications for the modeling of retinal function and clinical design across various medical specialties.
COMMUNICATIONS BIOLOGY
(2022)
Article
Chemistry, Physical
Veronica Vaida, Benjamin N. Frandse
Summary: In this study, the spectroscopy of ATRA at the air-water interface is investigated using UV-Vis and IR reflection spectroscopy. The results show that ATRA forms aggregates and exhibits a significant redshift in its spectra. Pure ATRA monolayers are unstable, while mixtures stabilize the monolayers and inhibit the loss of surface ATRA. ATRA may play an important role as a photosensitizer in natural aqueous environments.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Editorial Material
Multidisciplinary Sciences
Veronica Vaida, Alexandra M. Deal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Engineering, Environmental
Zhengdong Han, Alan Levett, Mansour Edraki, Michael W. M. Jones, Daryl Howard, Gordon Southam
Summary: This study aimed to characterize the biogeochemical influences on tungsten mobilization in wolframite tailings through a high-resolution depth profile analysis. It was found that several indigenous bacteria associated with iron and sulfur were highly correlated with tungsten, arsenic, and rare earth elements in the tailings. The weathering of wolframite was accelerated by the biooxidation of metal sulfides, which resulted in the mobilization of tungsten species. The study also highlighted the potential economic value of reprocessing tungsten waste for valuable metal recovery.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Correction
Chemistry, Physical
Eva R. Kjaergaard, Emil Vogt, Kristian H. Moller, Ole John Nielsen, Henrik G. Kjaergaard
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jing Chen, Joseph R. Lane, Henrik G. Kjaergaard
Summary: The atmospheric oxidation of dimethyl sulfide and other emitted sulfur species can lead to the formation of different sulfur-centered radicals. We performed computational investigations on the reactions of these radicals with peroxy radicals. The results show that certain sulfur-centered radicals form short-lived peroxide intermediates, while others form stable peroxide products. The valence of the sulfur atom plays a crucial role in determining the reaction outcome.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Alexandra M. Deal, Veronica Vaida
Summary: In this study, the gas phase photolysis of lactic acid was investigated using FTIR spectroscopy and isotopically labeled oxygen (O-18(2)). The major products of lactic acid photolysis were found to be CO2, CO, acetaldehyde, and acetic acid. The role of oxygen in the photolysis mechanism was proposed based on the experimental results. Furthermore, the photoactivity of lactic acid during UVC sterilization procedures was evaluated.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jeppe Langeland, Nanna Falk Christensen, Emil Vogt, Christina Kjaer, Thomas Toft Lindkvist, Steen Brondsted Nielsen, Henrik G. Kjaergaard
Summary: This paper investigates the bioluminescence of fireflies, click beetles, and railroadworms, specifically focusing on the role of oxyluciferin in color variation. Experimental and theoretical study of the absorption and emission spectra of 5,5-dimethyl-oxyluciferin anion (keto form) at different temperatures is presented, along with fluorescence-based lifetime measurements. The results reveal the involvement of various vibrational modes in Franck-Condon progressions, with reduced spectral congestion at lower temperatures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Environmental
Zhengdong Han, Alan Levett, Mansour Edraki, Michael W. M. Jones, Daryl Howard, Gordon Southam
Summary: This study evaluated the feasibility of using biogeochemical reprocessing for the decontamination of tungsten tailings and the recovery of valuable metals. It was found that while early-stage dissolution of tungsten minerals can occur, the formation of secondary tungsten minerals limits tungsten dissolution.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Physical
Emil Vogt, Iren Simko, Attila G. Csaszar, Henrik G. Kjaergaard
Summary: This study calculated the intramolecular vibrational transition wavenumbers and intensities in different vibrational regions of the water dimer's spectrum, and computed the rotational-vibrational spectrum in the Delta v(OH) = 2 region. The calculated spectrum was obtained by combining results from a full-dimensional vibrational model and a reduced-dimensional vibrational-rotational-tunneling model. The Delta v(OH) = 2 spectral region is characterized by multiple vibrational-rotational-tunneling sub-bands, which contribute to the rich features in the spectrum.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Eva Kjaergaard, Kristian Moller, Henrik Kjaergaard
Summary: This study uses advanced theoretical methods to investigate the oxidation pathways and reaction rates of hydroperoxy amides in the atmosphere, and identifies the oxidation products of hydroperoxy amides under specific conditions. The results indicate that hydroperoxy amides predominantly form imides and have slow reaction rates due to structural constraints.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Eva R. Kjaergaard, Kristian H. Moller, Torsten Berndt, Henrik G. Kjaergaard
Summary: Autoxidation is an important oxidation pathway in the atmosphere for various compounds, including isoprene and monoterpenes. This study reveals that autoxidation also plays a dominant role in the oxidation of nonhydrocarbons like dimethyl sulfide and trimethylamine. The research focuses on the autoxidation of triethylamine and provides theoretical calculations and experimental evidence to support the efficient autoxidation in this compound.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Correction
Chemistry, Physical
Eva R. Kjaergaard, Emil Vogt, Kristian H. Moller, Ole John Nielsen, Henrik G. Kjaergaard
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Environmental Sciences
Sara E. Murphy, John D. Crounse, Kristian H. Moller, Samir P. Rezgui, Nicholas J. Hafeman, James Park, Henrik G. Kjaergaard, Brian M. Stoltz, Paul O. Wennberg
Summary: Through experiments, we found a new ROOR substance in the reaction of RO2 center dot and HO2 center dot, which has a gas-phase branching fraction of 23%. We also observed that the ratio of the rate coefficient for the reaction of RO2 center dot + RO2 center dot to that of RO2 center dot + HO2 center dot is approximately 0.22.
ENVIRONMENTAL SCIENCE-ATMOSPHERES
(2023)
Article
Chemistry, Physical
Christina Kjaer, Emil Vogt, Jeppe Langeland, Nanna Falk Christensen, Thomas Toft Lindkvist, Henrik G. Kjaergaard, Steen Brondsted Nielsen
Summary: Recent developments in fluorescence spectroscopy allow for the measurement of absorption and dispersed fluorescence spectra of isolated molecular ions at low temperatures. Lower temperatures provide narrower spectra and better information on vibronic features. Experiments were conducted on oxazine dyes cooled to around 100 K, and the results showed small Stokes shifts and broader spectra for the darrow-red cations compared to other ionic dyes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
