Article
Chemistry, Multidisciplinary
Ewa Machalska, Grzegorz Zajac, Malgorzata Baranska, Dorota Kaczorek, Robert Kawecki, Piotr F. J. Lipinski, Joanna E. Rode, Jan Cz. Dobrowolski
Summary: The text describes the Raman optical activity spectra of a chiral naphthalene diimide derivative dissolved in various solvents, showing unexpected phenomena such as RROA sign-switching and overlap of resonant and non-resonant ROA bands.
Article
Spectroscopy
Vikas Kumar, Till Reichenauer, Luca Supovec, Dennis Jansen, Nikolai Brodt, Grzegorz Zajac, Agnieszka Domagala, Malgorzata Baranska, Jochen Niemeyer, Sebastian Schluecker
Summary: CARS-ROA is a coherent technique for chirally sensitive vibrational spectroscopy, which has the advantage of significantly reducing acquisition times compared to traditional ROA. In this study, the first demonstration of heterodyne-detected CARS-ROA of chiral molecules in an achiral solvent was achieved using a conventional broadband CARS spectrometer. This work is a crucial step towards kinetic reaction monitoring in organocatalysis with short acquisition times.
JOURNAL OF RAMAN SPECTROSCOPY
(2023)
Article
Spectroscopy
Lou C. G. D'haese, Nicolas Daugey, Delphine Pitrat, Thierry Brotin, Josef Kapitan, Vincent Liegeois
Summary: This study focuses on simulating the Raman optical activity (ROA) spectra of Cryptophane-111 with and without xenon encapsulation. The presence of xenon was found to slightly affect the ROA signatures at low wavenumbers, but the experimental decrease in ROA intensity was not reproduced in the simulations.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Katarzyna Chruszcz-Lipska
Summary: The interest in terpene compounds, including carenes, is due to their biological activity. This study focuses on the potential use of carenes as biofuels or additives in biofuels. The Raman and ROA spectra of different carenes were analyzed, providing valuable knowledge for identifying specific carenes in pine essential oil.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Spectroscopy
Ewa Machalska, Grzegorz Zaj, Joanna E. Rode
Summary: Chirality transfer is a phenomenon observed in chiroptical spectra, where a new band is formed due to interaction between a chiral molecule and an achiral molecule. In this study, a clear example of chirality transfer is observed in the ROA spectra of mixtures of achiral benzonitrile with several enantiomers.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Guojie Li, Mutasem Alshalalfeh, Yanqing Yang, James R. Cheeseman, Petr Bour, Yunjie Xu
Summary: A new form of chiral Raman spectroscopy, eCP-Raman, combining electronic circular dichroism and circularly polarized Raman, has been developed to capture experimental patterns of chiral molecules under resonance. This innovation opens up opportunities for applications of eCP-Raman spectroscopy and for extracting true RROA experimentally.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Ewa Machalska, Grzegorz Zajac, Aleksandra J. Wierzba, Josef Kapitan, Tadeusz Andruniow, Maciej Spiegel, Dorota Gryko, Petr Bour, Malgorzata Baranska
Summary: Resonance Raman optical activity (RROA) is a sensitive tool for molecular detection, but its measurement poses challenges. Reliable recording of RROA for chiral colorful compounds requires consideration of the effect of electronic circular dichroism (ECD) on ROA spectra. Neglecting the ECD effect can lead to misinterpretation of recorded spectra and erroneous conclusions about molecular structure.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Review
Chemistry, Medicinal
Jonathan Bogaerts, Roy Aerts, Tom Vermeyen, Christian Johannessen, Wouter Herrebout, Joao M. Batista
Summary: The article emphasizes the importance of vibrational optical activity methods in drug discovery, highlighting the power of VCD and ROA in assessing the stereochemistry of drug molecules. These methods provide valuable insights into the absolute configuration and structural analysis of pharmaceutical compounds, guiding researchers towards a deeper understanding of the chiral properties of drugs.
Article
Biochemistry & Molecular Biology
Mutasem Alshalalfeh, Ningjie Sun, Amanda Hanashiro Moraes, Alexandra Paola Aponte Utani, Yunjie Xu
Summary: The conformational landscapes of two highly flexible monosaccharide derivatives, ph-beta-glu and gastrodin, were explored using experimental and theoretical approaches. Spectroscopic experiments were conducted in DMSO and water, and conformational searches were performed using the CREST tool. The agreement between experimental and simulated VOA spectra allowed for the determination of experimental conformational distributions in solution for these carbohydrates.
Article
Chemistry, Multidisciplinary
Jana Hudecova, Josef Kapitan, Martin Dracinsky, Pavel Michal, Vaclav Profant, Petr Bour
Summary: This study investigated the structure of metal complexes with histidine residues using Raman spectroscopy and Raman optical activity methods. By combining computational and experimental results, the solution structure of histidine complexes was determined, revealing unique information about the metal complexes.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Materials Science, Ceramics
Zhixiang Tao, Ying Song, Zongwei Xu
Summary: This study systematically investigated the vibrational characteristics of sapphire under temperature variation using Raman scattering measurements. The results revealed the linear temperature dependence of phonon mode frequencies at high temperatures and provided corresponding temperature coefficients. Additionally, the study quantified the frequency downshift and linewidth broadening in strain-free sapphire and applied a theoretical model to analyze these phenomena. The findings can contribute to a deeper understanding of the behavior of optical phonons in sapphire and have potential applications in other materials.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Mustafa M. Kadhim, Anees A. Khadom, Ahmed Mahdi Rheima, Haider Abdulkareem Almashhadani
Summary: Injecting inhibitors into industrial equipment and piping systems is an effective way to control corrosion. Small scale laboratory testing is necessary to define the performance of inhibitors before industrial application. The choice of solvents used to dilute inhibitors can impact their effectiveness.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Maria C. Folgueras, Jianbo Jin, Mengyu Gao, Li Na Quan, Julian A. Steele, Shivani Srivastava, Michael B. Ross, Rui Zhang, Fabian Seeler, Kerstin Schierle-Arndt, Mark Asta, Peidong Yang
Summary: By studying Cs2TeX6 (X = Cl-, Br-, I-) single crystals, detailed insights into the fundamental octahedral building block and the effect of its isolation on structural and electronic properties can be gained. The isolated [TeX6](2-) octahedral units serve as the vibrational, absorbing, and emitting centers within the crystal.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
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
Shuang Liu, Mengqiu Long, Yun-Peng Wang
Summary: Raman spectroscopy is a valuable tool for studying elementary excitations in 2D materials. This study focuses on the magnon Raman effect in the 2D magnet CrI3. A first-principles method is proposed and used to calculate the Raman intensities due to different magnon modes in CrI3 monolayers and bilayers. The results show that the selection rule deduced from magnon pseudoangular moment and magnon mode parity holds for CrI3 monolayers and rhombohedral bilayers, but is violated in the symmetry-broken monoclinic bilayers due to interlayer coupling.
Article
Chemistry, Physical
Anna Rybicka, Magdalena Pecul
Article
Chemistry, Inorganic & Nuclear
Jerzy Narbutt, Artur Wodynski, Magdalena Pecul
DALTON TRANSACTIONS
(2015)
Article
Chemistry, Physical
Anna Pikulska, Arnfinn Hykkerud Steindal, Maarten T. P. Beerepoot, Magdalena Pecul
JOURNAL OF PHYSICAL CHEMISTRY B
(2015)
Article
Chemistry, Physical
Maciej Kaminski, Janusz Cukras, Magdalena Pecul, Antonio Rizzoc, Sonia Coriani
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2015)
Article
Chemistry, Physical
Anna Rybicka, Giovanna Longhi, Ettore Castiglioni, Sergio Abbate, Wojciech Dzwolak, Viktoria Babenko, Magdalena Pecul
Article
Chemistry, Physical
Artur Wodynski, Olga L. Malkina, Magdalena Pecul
JOURNAL OF PHYSICAL CHEMISTRY A
(2016)
Article
Chemistry, Physical
Katarzyna Jakubowska, Magdalena Pecul, Michal Jaszunski
THEORETICAL CHEMISTRY ACCOUNTS
(2018)
Article
Chemistry, Physical
Malgorzata Kauch, Magdalena Pecul
Correction
Chemistry, Physical
M. Kauch, M. Pecul
Article
Chemistry, Physical
Artur Wodynski, Michal Repisky, Magdalena Pecul
JOURNAL OF CHEMICAL PHYSICS
(2012)
Article
Chemistry, Physical
Artur Wodynski, Magdalena Pecul
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Artur Wodynski, Adam Gryff-Keller, Magdalena Pecul
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2013)
Article
Chemistry, Physical
Malgorzata Kauch, Magdalena Pecul
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Chemistry, Physical
Anna Pikulska, Kathrin H. Hopmann, Julien Bloino, Magdalena Pecul
JOURNAL OF PHYSICAL CHEMISTRY B
(2013)
Article
Chemistry, Physical
Katarzyna Jakubowska, Magdalena Pecul
CHEMICAL PHYSICS LETTERS
(2019)