Article
Chemistry, Physical
Masaya Asakura, Masanari Okuno
Summary: This work demonstrates hyper-Raman spectroscopy of N-methylacetamide for the first time and provides fundamental knowledge of amide bands in HR spectra. The HR spectra of NMA show various amide bands with different intensity patterns and can be a powerful tool for studying the molecular structure and environment of biomolecules with peptide bonds.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Henrique de Castro Silva Junior, Uhil Antunes, Aline Joana Rolina Wohlmuth Alves dos Santos, Eduardo Ceretta Moreira
Summary: For the first time, two new isomeric triazene compounds with different substituents were investigated as potential tridentate ligands for metallic cations. Extensive experimental and computational analyses revealed that these compounds are stable and can form stable complexes similar to vitamin B12.
JOURNAL OF MOLECULAR MODELING
(2023)
Review
Chemistry, Physical
Tommaso Salzillo, Andrea Marchetti, Jana Vejpravova, Pablo Fanjul Bolado, Claudio Fontanesi
Summary: This work summarizes the state-of-the-art results achieved by synergistically combining the outcomes obtained from electrochemical, spectroscopic, and theoretical methods. Several selected case studies are presented, where this synergistic approach allows for a comprehensive understanding of complex experimental systems. Finally, the importance of integrating experimental and theoretical approaches in solid-state electrochemistry, an area at the forefront of novel concepts in solid-state electronics, is highlighted.
CURRENT OPINION IN ELECTROCHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Juan Saulo Gonzalez-Gonzalez, Raquel Jimenez-Lopez, David Ortegon-Reyna, Gabino Gonzalez-Carrillo, Francisco Javier Martinez-Martinez
Summary: Featured Application ATR-IR spectroscopy was used to investigate the modification of the solid form of theophylline, and pharmaceutical cocrystallization was found to alter the properties of active pharmaceutical ingredients. The mechanochemical synthesis and spectroscopic characterization of the catechol-theophylline cocrystal revealed the formation of a new solid phase. Experimental and theoretical results showed a good correlation between the chemical shifts in the C-13 NMR spectra of the cocrystal, providing valuable insights into the structure and properties of the cocrystal.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
Antonio Raiol, Mayra Pinheiro, Ezequiel Belo, Antonio R. da Cunha, Andrey M. R. Marinho, Simone Y. S. Silva, Sebastiao C. Silva, Tarciso Andrade-Filho, Rodrigo Gester
Summary: The study found that Spilanthol is the most abundant pharmacologic agent in Acmella oleracea and investigated its molecular structure and optical properties, suggesting its potential as a pharmacological agent. Additionally, the analysis showed that the UV-vis spectra are strongly affected by the number of C = C bonds, and undergo an uncommon blue shift from S1 to the S3 structure.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Inorganic & Nuclear
Maneesha Varghese, Mathieu Duttine, Hitesh Duggal, Nicolas Penin, Eric Lebraud, Alexandre Farges, Olivier Toulemonde
Summary: A simple and cost-effective synthesis method using salt has been employed to synthesize a refractory oxide Sr2Ga1-xCoxNbO6. By adjusting the heat treatment parameters, the ordered perovskite structure for different cobalt contents (x from 0.02 to 0.2) has been stabilized. The room temperature electronic structure has been investigated through various experiments, revealing the tunability of energy gap, mixed spin states, and brown coloration in these materials.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Environmental Sciences
S. Tamilselvan, R. M. Soniya, R. Vasantharaja, M. Kannan, S. Supriya, B. Prabhu Dass Batvari, T. Ramesh, K. Govindaraju
Summary: This study investigated a simple silver nanoparticle that can be used for the qualitative and quantitative sensing of heavy metal ions in aqueous solutions. The particles exhibited changes in their UV-vis absorption spectrum, indicating the presence of different metal ions.
ENVIRONMENTAL RESEARCH
(2022)
Article
Chemistry, Physical
E. Dhanalakshmi, P. Rajesh, S. Suresh, M. Priyadharshini, M. Prabhaharan
Summary: The present study synthesized MIP compound from carbinol extract of Hybanthus Enneaspermus using a green synthesis method. Various analysis techniques were used to characterize the molecular structure and properties of MIP, and the results were validated through calculations and experiments. Molecular docking studies were also conducted to evaluate the compound's interaction with lung and kidney cancer-related receptors.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Biochemistry & Molecular Biology
Camilla Calabrese, Ander Camiruaga, Maider Parra-Santamaria, Luca Evangelisti, Sonia Melandri, Assimo Maris, Imanol Usabiaga, Jose A. Fernandez
Summary: Hydrogen bonds and stacking interactions play important roles in biological mechanisms, and their characterization in molecular complexes remains challenging. In this study, quantum mechanical calculations and experimental spectroscopy were used to investigate the complex between caffeine and phenyl-beta-D-glucopyranoside. The results suggested different structures with similar stability but varying affinity. Experimental observations confirmed the computational predictions, showing that caffeine exhibits both hydrogen bonding and stacking interactions. The study also compared the binding of caffeine within the A2A adenosine receptor, revealing similarities between the more strongly bound caffeine center dot phenyl-beta-D-glucopyranoside conformer and the receptor interactions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Lina Uribe, Sara Gomez, Franco Egidi, Tommaso Giovannini, Albeiro Restrepo
Summary: This study presents a reliable computational methodology utilizing Resonance Raman spectroscopy to aid in the identification of ionic water contaminants, allowing for simultaneous detection of nitrite, nitrate, and thiocyanate ions with lower detection limits.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Oleksii M. Dykun, Viktor M. Anishchenko, Andrii M. Redko, Volodymyr Rybachenko
Summary: The sulfonylation of gossypol was conducted with stepwise increase of tosyl chloride content in the presence of 4-methoxypyridine N-oxide and triethylamine. It was found that 4-methoxypyridine N-oxide is a more effective catalyst compared to triethylamine, allowing selective tosylation of gossypol to 7,7'-ditosyloxygossypol. The study also investigated the structure and tautomeric equilibria of the obtained product in dichloromethane, showing that a dilactol tautomeric form is more preferable for 7,7'-ditosyloxygossypol.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Review
Polymer Science
Svetlana R. Derkach, Nikolay G. Voron'ko, Yulia A. Kuchina
Summary: This review summarizes recent advances in the study of polysaccharide-gelatin complexes, focusing on data obtained by spectroscopic methods. The discussion highlights the complexing polysaccharides of marine origin, such as sodium alginate, kappa-carrageenan, and chitosan. The prospects for creating polysaccharide-gelatin complexes with desired physicochemical properties are outlined.
Article
Chemistry, Physical
Michele Carosso, Eleonora Vottero, Sara Morandi, Maela Manzoli, Davide Ferri, Thibault Fovanna, Riccardo Pellegrini, Andrea Piovano, Elena Groppo
Summary: The decomposition of ethanol over two Pd/Al2O3 catalysts was investigated using transmission FT-IR and ATR-IR spectroscopies. The regularity of Pd particles and initial Pd oxidation state were found to significantly impact the products formed, with ethanol oxidation to acetates being the kinetically favored reaction path. The presence of a solvent also dampened the decarbonylation process due to competition for surface sites.
Article
Chemistry, Multidisciplinary
Rami Rahimi, Noga Saban, Ilana Bar
Summary: In this study, we used ionization-loss Raman spectroscopy in combination with quantum chemical predictions to determine the structural preferences of hydrates of the neurotransmitter analogue 2-phenylethyl alcohol (PEAL). Our findings revealed two monohydrates and two previously unnoticed dihydrates, which resulted from water insertion and sidewise attachment to the O-H group of gauche PEALs. The electronic structures either retained the stable PEAL conformer or flipped its O-H group to convert it to the global minimum-energy dihydrate conformer.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Aly Abdou, Omran A. Omran, Ayman Nafady, Igor S. Antipin
Summary: Computational exploration was conducted on three derivatives of p-tertbutylthiacalix[4]arene to investigate their chemical properties. The compounds showed high uptake efficacy of alkali, heavy, and transition metal ions. Theoretical calculations were performed to analyze their IR and UV-Vis spectral features, as well as rank their chemical reactivity. The compounds were found to be excellent candidates for NLO materials based on their NLO properties.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Correction
Chemistry, Physical
Fei Wu, Santanu Roy, Alexander S. Ivanov, Simerjeet K. Gill, Mehmet Topsakal, Eric Dooryhee, Milinda Abeykoon, Gihan Kwon, Leighanne C. Gallington, Phillip Halstenberg, Bobby Layne, Yoshiki Ishii, Shannon M. Mahurin, Sheng Dai, Vyacheslav S. Bryantsev, Claudio J. Margulis
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Santanu Roy, Martin Brehm, Shobha Sharma, Fei Wu, Dmitry S. Maltsev, Phillip Halstenberg, Leighanne C. Gallington, Shannon M. Mahurin, Sheng Dai, Alexander S. Ivanov, Claudio J. Margulis, Vyacheslav S. Bryantsev
Summary: By employing a multimodal approach and theoretical modeling, researchers in this work successfully resolved issues concerning the local structure of molten MgCl2. They demonstrated the reliability of AIMD simulations in achieving excellent agreement between experimental and simulated spectra, providing structural insights not directly available from experiments alone.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Analytical
Priyanka Bansal, Ahmed Ben Faleh, Stephan Warnke, Thomas R. Rizzo
Summary: Glycans, present on the surface of cells in all living organisms, play crucial roles in biological processes. However, the complexity of their isomeric structures poses challenges for structural characterization. Researchers have developed a method combining ion-mobility spectrometry, collision-induced dissociation, and cryogenic infrared spectroscopy to determine the structure of positional isomers of N-glycans. This approach enables the identification of previously difficult-to-obtain analytical standards and facilitates glycan analysis.
Article
Chemistry, Analytical
Vasyl Yatsyna, Ali H. Abikhodr, Ahmed Ben Faleh, Stephan Warnke, Thomas R. Rizzo
Summary: Coupling vibrational ion spectroscopy with high-resolution ion mobility separation allows for detailed analysis of biomolecules in the gas phase. A novel multiplexed approach using Hadamard transform multiplexing is introduced, which improves the signal-to-noise ratio of infrared spectra compared to conventional methods. This study demonstrates the utility of this approach for cryogenic ion spectroscopy of peptides and glycans in mixtures.
ANALYTICAL CHEMISTRY
(2022)
Article
Biochemical Research Methods
Robert P. Pellegrinelli, Lei Yue, Eduardo Carrascosa, Ahmed Ben Faleh, Stephan Warnke, Priyanka Bansal, Thomas R. Rizzo
Summary: This article presents a systematic method of identifying reducing-end anomers of glycans using ultrahigh-resolution ion mobility, collision-induced dissociation, and cryogenic infrared spectroscopy. The results confirm that the infrared spectra can rapidly identify precursor glycans with a single anomer.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Chemistry, Analytical
Ahmed Ben Faleh, Stephan Warnke, Priyanka Bansal, Robert P. Pellegrinelli, Irina Dyukova, Thomas R. Rizzo
Summary: Glycan analysis has made significant progress in the past decade, with the development of high-resolution ion-mobility spectrometry allowing for the separation of structurally similar positional isomers. This study combines IMSn with cryogenic vibrational spectroscopy to identify the reducing-end anomers of N-glycans, and also establishes an infrared fingerprint database for unambiguous identification of these anomers from positional isomers in complex mixtures.
ANALYTICAL CHEMISTRY
(2022)
Article
Nanoscience & Nanotechnology
Santanu Roy, Vera Bocharova, Andrew G. Stack, Vyacheslav S. Bryantsev
Summary: This study investigates the nucleation process of sodium sulfate in aqueous solution using coordination number as a reaction coordinate and rate theory, revealing that rate processes exhibit high sensitivity to evolving structures, providing a means to predict nucleation-related structures and dynamics.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Matthew S. Emerson, Shobha Sharma, Santanu Roy, Vyacheslav S. Bryantsev, Alexander S. Ivanov, Ruchi Gakhar, Michael E. Woods, Leighanne C. Gallington, Sheng Dai, Dmitry S. Maltsev, Claudio J. Margulis
Summary: Lanthanides are important fission products in molten salt reactors, and understanding their structure and that of their mixtures is relevant to many scientific and technological problems. However, the literature on this topic is often fragmented and contradictory, necessitating the need for a clear and unified understanding of the structure. This article aims to answer specific questions about the structure of lanthanide salts.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Nanoscience & Nanotechnology
Uvinduni I. Premadasa, Dengpan Dong, Diana Stamberga, Radu Custelcean, Santanu Roy, Ying-Zhong Ma, Vera Bocharova, Vyacheslav S. Bryantsev, Benjamin Doughty
Summary: The interfacial behavior of amino acid solvents used in direct air capture (DAC) plays a crucial role in the absorption and capture of CO2, suggesting the potential for developing new DAC approaches to address climate change.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Analytical
Ahmed Ben Faleh, Stephan Warnke, Teun Van Wieringen, Ali H. Abikhodr, Thomas R. Rizzo
Summary: The combination of high-resolution ion mobility spectrometry and cryogenic vibrational spectroscopy offers a rapid and efficient method for separating and identifying isomeric and isobaric metabolites. Ion mobility enables the separation of isomers in milliseconds, while cryogenic IR spectroscopy provides clear IR fingerprints for molecular identification. Additionally, our approach allows for automatic identification of metabolite isomers by comparing their IR fingerprints with those in a database, eliminating the need for analytical standards. We demonstrate the principle of this approach by constructing a database of IR fingerprints for eight isomeric/isobaric metabolites and using it for identification in mixtures. Furthermore, our fast IR fingerprinting technology allows for rapid probing of IR fingerprints as molecules elute from an LC column. This approach has great potential to enhance metabolomics workflows in terms of accuracy, speed, and cost.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Analytical
Vasyl Yatsyna, Ali H. Abikhodr, Ahmed Ben Faleh, Stephan Warnke, Thomas R. Rizzo
Summary: Researchers have developed a new technique that allows simultaneous measurement of vibrational spectra of all species separated in both ion mobility spectrometry and mass spectrometry dimensions in a single laser scan, improving the analysis efficiency of glycan isomers.
ANALYTICAL CHEMISTRY
(2023)
Article
Biochemical Research Methods
Priyanka Bansal, Ahmed Ben Faleh, Stephan Warnke, Thomas R. Rizzo
Summary: The complex structure of glycans poses challenges in their characterization due to the presence of isomeric forms and isomeric fragments. A new approach combining IMS-CID-IMS with cryogenic infrared spectroscopy for glycan analysis has been developed. However, the lack of standards for identifying spectroscopic fingerprints of fragments remains a challenge. In this study, a multi-stage SLIM-based IMS-CID technique was used to generate second-generation fragments for detailed structural analysis of the first generation fragments.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Multidisciplinary Sciences
Corey D. Pilgrim, Travis S. Grimes, Clayn Smith, Colt R. Heathman, Jopaul Mathew, Santa Jansone-Popova, Santanu Roy, Debmalya Ray, Vyacheslav S. Bryantsev, Peter R. Zalupski
Summary: This study investigated the complexation of two acyclic aminopolycarboxylate chelators with trivalent lanthanides and minor actinides. The chelators, H(4)octapa and H(4)pypa-peg, are suitable for radiometal coordination and f-element isolation. H(4)octapa forms a compact coordination packet, while H(4)pypa-peg is less constrained. The solubility of H(4)pypa-peg is increased by introducing a polyethylene glycol group, without affecting its ability to complex the lanthanides and minor actinides.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Analytical
Ali H. Abikhodr, Ahmed Ben Faleh, Stephan Warnke, Vasyl Yatsyna, Thomas R. Rizzo
Summary: High-resolution ion mobility spectrometry (IMS) combined with cryogenic infrared spectroscopy is a powerful technique for identifying oligosaccharides. However, the lack of extensive database and pure standards hinders its broad application. To overcome this, we propose a method that uses IMS to separate ion fragments produced by collision-induced dissociation (CID) and identifies them using the vibrational fingerprints of a few standards. This approach allows us to determine the structure of precursor molecules and add their vibrational fingerprints to the database. We demonstrate its application in identifying mobility-separated isomers in pooled human milk.
Article
Chemistry, Multidisciplinary
Rajni Chahal, Santanu Roy, Martin Brehm, Shubhojit Banerjee, Vyacheslav Bryantsev, Stephen T. Lam
Summary: LiF-NaF-ZrF4 multicomponent molten salts have desirable properties for clean energy systems, but the quantification of their complex structures and composition dependence is limited. This study utilizes machine learning potentials to accurately predict extended-range structures and shows good agreement with experimental spectra.