Article
Chemistry, Physical
Il Tae Yoo, Han Jun Eun, Ahreum Min, Chang Wook Jeon, Jinho Jeong, Jiyoung Heo, Nam Joon Kim
Summary: Through ultraviolet photodissociation circular dichroism spectra, it was found that protonated L-phenylalanyl-L-alanine existed as two different conformers in a cryogenic ion trap, with opposite CD signs and significantly different CD magnitudes near the origin band. This demonstrates the strong influence of the conformation of the Phe side chain on the CD value of the compound.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Anthony C. Legon
Summary: The study calculated the radial potential energy functions for five axially symmetric, hydrogen-bonded complexes, estimating spectroscopic constants and transition wavenumbers in reasonable agreement with experimental data. It was also confirmed that the H-H function effectively represents the hydrogen bond in the investigated complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Tales Gomes da Silva, Camilo L. M. Morais, Marfran C. D. Santos, Leomir A. S. de Lima, Raysa Vanessa de Medeiros Freitas, Ricardo Oliveira Guerra, Kassio M. G. Lima
Summary: This study used mid-infrared spectroscopy combined with chemometric techniques to identify osteosarcopenia based on blood serum samples. The results showed that the infrared spectroscopy of blood samples has the potential to identify osteosarcopenia in a simple, fast, and objective way.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Xueguang Ren, Jiaqi Zhou, Enliang Wang, Tao Yang, Zhongfeng Xu, Nicolas Sisourat, Thomas Pfeifer, Alexander Dorn
Summary: Non-covalently bound aromatic systems play a crucial role in biological and technological phenomena, but their molecular dynamics and chemical reactivity in electronic excited states are not fully understood. By observing intermolecular Coulombic decay in benzene dimers, researchers have uncovered the ultrafast relaxation process and dynamics involved in noncovalent pi-pi interactions between aromatic systems.
Article
Chemistry, Analytical
Haoyang Yu, Qian Zhou, Xinghui Li, Xiaohao Wang, Xilin Wang, Kai Ni
Summary: The study proposes a simple post-processing method to address the complexity and high cost of high-performance dual-comb spectroscopy for field applications. Experimental results show that the proposed method achieves accurate absorption spectrum of (C13N14) gas and improved spectral resolution, demonstrating cost-effective and efficient performance for Doppler-limited spectroscopy applications in the field.
Article
Chemistry, Multidisciplinary
Dao-Fu Yuan, Tarek Trabelsi, Yue-Rou Zhang, Joseph S. Francisco, Lai-Sheng Wang
Summary: This study accurately determines the electron affinity and bond dissociation energy of SO3 and its radical anion SO3- using cryogenically cooled anions and high-level ab initio calculations. The excited states of SO3- are also calculated, providing valuable information for interpreting autodetachment processes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Dao-Fu Yuan, Tarek Trabelsi, Yue-Rou Zhang, Joseph S. Francisco, Lai-Sheng Wang
Summary: This study accurately determined the electron affinity of SO3 and the bond dissociation energy of SO3-, providing valuable information about the fundamental molecular properties of SO3 and its radical anion, which may play a role in atmospheric chemistry involving SO2.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Sjors Bakels, Iuliia Stroganova, Anouk M. Rijs
Summary: Research has shown that the structures of small cyclic peptide aggregates can be clearly distinguished by infrared spectra, and the phenylalanine residues in the cyclo-FF with rigid properties make it more prone to aggregate into highly hydrophobic chains.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Tianhao Hu, Sabrina M. Gericke, Xiao Tong, Dmytro Nykypanchuk, Tove Kristensen, Christian Hulteberg, Dario Stacchiola, Sara Blomberg, Ashley R. Head
Summary: The conversion of biomass to transportation fuels and value-added chemicals is a promising method to reduce the reliance on fossil fuels, and Mo-based catalysts have been shown to be highly active in this process. This study investigates the adsorption behavior of an alumina-supported mixed nickel molybdenum oxide catalyst and finds that molybdenum oxide controls the adsorption and reactivity of the surface species with a cooperative effect by nickel.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Arman Nejad, Ariel F. Perez Mellor, Manuel Lange, Ivan Alata, Anne Zehnacker, Martin A. Suhm
Summary: The hydrogen-bonded complexes formed between 2-naphthol (or beta-naphthol) and anisole were investigated using IR and UV absorption techniques. The experiments detected consistent hydrogen bonding between the OH group of 2-naphthol and the oxygen atom of anisole in different supersonic jet expansions. However, alternative hydrogen bonding to the aromatic ring of anisole was difficult to observe. The study highlights the importance of including three-body dispersion correction in theoretical calculations and suggests further investigations into related compounds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Heather M. Felmy, Andrew J. Clifford, Adan Schafer Medina, Richard M. Cox, Jennifer M. Wilson, Amanda M. Lines, Samuel A. Bryan
Summary: Molten salt reactors have the potential to support green energy goals, and the development of new technology like online monitoring tools can aid in their licensing and deployment. Advanced Raman spectroscopy systems paired with chemometric analysis can provide real-time and highly accurate analysis of species like iodine in off-gas streams, laying the foundation for applications in molten salt reactor off-gas analysis and other chemical processes.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Barbara Chiavarino, Lucretia Rotari, Maria Elisa Crestoni, Davide Corinti, Simonetta Fornarini, Debora Scuderi, Jean-Yves Salpin
Summary: Gas phase complexes formed between the platinum drugs carboplatin and oxaliplatin with the purine nucleobase guanine were investigated using mass spectrometry, collision-induced dissociation, infrared multiple photon dissociation spectroscopy, and density functional theory calculations. Spectroscopic characterization of protonated platinum drugs revealed that protonation occurs on the carbonyl groups of the cyclobutanedicarboxylate and oxalate ligands. The reaction between protonated drugs and guanine in solution generated a complex that showed strong binding between guanine and the platinum-based drugs, with a monodentate complexation of Pt at the N7 position of guanine.
INORGANIC CHEMISTRY
(2023)
Article
Optics
Dinesh Wagle, Lok R. Pant, Joseph Converse, Scott Wenner, Ziya Saglam, S. Burcin Bayram
Summary: Radiative lifetimes and collisional cross sections of Na-2 molecular levels were measured by time-resolved laser spectroscopy, with radiative lifetimes measured using Stern-Volmer plots and collisional cross sections extracted from the measurements.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Chemistry, Physical
Jessica Bowles, Sascha Jahnigen, Rodolphe Vuilleumier, Florent Calvo, Carine Clavaguera, Federica Agostini
Summary: The vibrational spectrum of alanine amino acid was computationally determined in different environments and phases using molecular dynamics trajectories and an optimized polarizable force field. The analysis revealed significant differences between the spectra of neutral and zwitterionic forms of alanine in the gas phase, and provided insights into the molecular origins of vibrational bands in condensed phases.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Crystallography
Seock-Hyeon Hong, Dong-Hyoup Seo, Hyunwook Song
Summary: This study demonstrates the fabrication and characterization of vertical molecular tunneling junctions based on graphene heterostructures. It employs statistical analysis to establish the representative junction properties and validates the electronic devices fabricated with graphene electrodes.
Article
Spectroscopy
Diego Quintero Balbas, Giancarlo Lanterna, Claudia Cirrincione, Marilena Ricci, Maurizio Becucci, Raffaella Fontana, Jana Striova
Summary: In this study, Raman spectroscopy combined with multivariate analysis was used to investigate naturally and artificially aged samples of silk and wool fibres dyed with turmeric and saffron dyes. Results showed that saffron has higher lightfastness compared to turmeric, and silk fibres are more prone to fading and degradation than wool fibers.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Environmental Sciences
Maurizio Becucci, Mirco Mancini, Riccardo Campo, Enio Paris
Summary: The presence of plastic in Italian river system is increasing, and it is important to understand their different sources. This study focuses on the contribution of wastewater treatment plants to microplastics released into the river system and develops methods for their detection. The study found that the main wastewater treatment plant in Florence releases about 35 kg of microplastics per day into the River Arno.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Biochemical Research Methods
Youjia Liu, Malgorzata Biczysko, Nigel W. Moriarty
Summary: Nitroxide radicals are long-lived spin-unpaired electronic states that are highly sensitive to their chemical surroundings. They are widely used as spin labels to study protein structure and dynamics. However, in protein crystallography, nitroxide radicals are unusual molecules and their structural information is often inaccurate.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
(2022)
Article
Chemistry, Physical
Xing Nie, Yong Yang, Tianlv Xu, Malgorzata Biczysko, Steven Kirk, Samantha Jenkins
Summary: This study investigates the effect of deuterium or tritium isotopes bonded to the alpha carbon of glycine using NG-QTAIM. The stress tensor trajectories reveal a transition from S-character chirality to R-character chirality. This finding contributes to the understanding of the extraterrestrial origins of chirality in simple amino acids.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Federico Sebastiani, Riccardo Risorti, Chiara Niccoli, Hanna Michlits, Maurizio Becucci, Stefan Hofbauer, Giulietta Smulevich
Summary: This study compares the effects of hemin reconstitution and hydrogen peroxide-mediated conversion of coproheme to heme b on the actinobacterial ChdC. The results show that the heme b ligand in the active site maintains the same conformation in both cases, with interactions with the protein. Additionally, the intermediate product rotates within the active site during decarboxylation and the strength of the proximal Fe-His bond changes.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2022)
Article
Spectroscopy
Federico Sebastiani, Chiara Niccoli, Hanna Michlits, Riccardo Risorti, Maurizio Becucci, Stefan Hofbauer, Giulietta Smulevich
Summary: The actinobacterial coproheme decarboxylase catalyzes the final reaction to generate heme b in the presence of hydrogen peroxide. Excess hydrogen peroxide causes hydroxylation of ring C or D, leading to the formation of an iron chlorin-type heme d species.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Biochemistry & Molecular Biology
Cecile Exertier, Federico Sebastiani, Ida Freda, Elena Gugole, Gabriele Cerutti, Giacomo Parisi, Linda Celeste Montemiglio, Maurizio Becucci, Cristiano Viappiani, Stefano Bruno, Carmelinda Savino, Carlotta Zamparelli, Massimiliano Anselmi, Stefania Abbruzzetti, Giulietta Smulevich, Beatrice Vallone
Summary: We produced a variant of neuroglobin, named Ngb CDless, and investigated the role of the CDloop-D-helix unit in its structure dynamics and ligand binding. The results showed that Ngb CDless retains ligand binding ability while abolishing the structure dynamics of CDloop-D-helix.
ACS CHEMICAL BIOLOGY
(2022)
Article
Chemistry, Physical
Qin Yang, Josef Kapitan, Petr Bour, Julien Bloino
Summary: Combining Raman scattering and Raman optical activity (ROA) with computer simulations allows for the characterization of chiral molecules' fine structure and physicochemical properties. This study presents an accurate and simple approach based on three-quanta anharmonic perturbative mode, showing the significance of anharmonic Raman and ROA spectroscopies in understanding chiral molecules' vibrations and calibrating computational models.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Giuseppe Di Mauro, Roberta Amoriello, Neus Lozano, Alberto Carnasciali, Daniele Guasti, Maurizio Becucci, Giada Cellot, Kostas Kostarelos, Clara Ballerini, Laura Ballerini
Summary: In neuroinflammation, astrocytes respond to pro-inflammatory cytokines (CKs) through Ca2+ signaling and play important roles in disease progression. Graphene oxide (GO) nanoparticles offer a promising approach to target astrocytes and regulate their reactivity. This study investigates the effects of CKs on astrocytic Ca2+ signaling and demonstrates the potential of GO to reverse the dysregulated cellular changes in astrocytes. The findings suggest that GO-based therapeutics may be effective in treating immune-mediated neuroinflammatory diseases.
Article
Chemistry, Physical
Nora M. Kreienborg, Qin Yang, Corina H. Pollok, Julien Bloino, Christian Merten
Summary: The inclusion of anharmonicity in vibrational spectral analysis is mainly limited to small molecular systems. This limitation is due to the computational costs associated with larger systems and the lack of clear criteria for the identification of resonances. However, recent advances in vibrational perturbation theory (VPT2) have made it possible to handle resonance problems more transparently. This study demonstrates the importance of experimental benchmarking and highlights the mutual stimulation between experimental techniques and computational models.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Andrea Dali, Thomas Gabler, Federico Sebastiani, Alina Destinger, Paul Georg Furtmueller, Vera Pfanzagl, Maurizio Becucci, Giulietta Smulevich, Stefan Hofbauer
Summary: Coproporphyrin ferrochelatases (CpfCs) are enzymes that catalyze the penultimate step in the coproporphyrin-dependent heme biosynthesis pathway. The discovery of the correct substrate for these ferrochelatases and the characterization of their binding mode provide valuable insights into the iron insertion process. This knowledge is essential for understanding the preconditions and mechanisms of iron insertion in CpfCs.
Article
Biochemistry & Molecular Biology
Federico Sebastiani, Chiara Baroni, Gaurav Patil, Andrea Dali, Maurizio Becucci, Stefan Hofbauer, Giulietta Smulevich
Summary: Monoderm bacteria accumulate heme b through the coproporphyrin-dependent biosynthesis pathway. The decarboxylation of propionate groups in coproheme by coproheme decarboxylase (ChdC) is a stepwise process. H-bond interactions in the pocket of ChdCs play a crucial role in stabilizing the active site and enzyme functionality, which were evaluated through characterization of mutants complexed with coproheme and heme b via spectroscopies.
Article
Chemistry, Analytical
Marilena Ricci, Emilio Mario Castellucci, Silvia Innocenti, Maurizio Becucci
Summary: In this study, we investigated the interaction between luteolin and silver using density functional theory. We constructed two complexes, CPLX1 and CPLX2, where an Ag-14 cluster is positioned at different sites of the luteolin molecule. Raman and surface-enhanced Raman scattering spectra were measured for luteolin at different excitation wavelengths. Our DFT calculations accurately reproduced the Raman spectra of luteolin samples from various suppliers. We were able to assign the vibrational modes of luteolin and the two luteolin-Ag-14 complexes by decomposing the normal coordinates into internal coordinates. The calculated Raman spectrum for CPLX1 better matched the experimental SERS spectra, while CPLX2 displayed a spectrum similar to luteolin in the high frequency region and might be responsible for some weak bands in the 1400-1700 cm(-1) range that could not be explained by the CPLX1 system. Additionally, the SERS spectra varied depending on the Raman excitation wavelength, possibly due to the presence of charge-transfer states.
Article
Physics, Multidisciplinary
S. Innocenti, M. Ricci, D. Quintero Balbas, R. Fontana, J. Striova, M. Becucci
Summary: This study characterized the components of the red dye madder lake using XRD, IR, and UV-Visible spectroscopies, and extracted the dye from painting mock-ups using hydrated and ethanol-rich agar gel beads. The aim of the research was to show the advantages and limitations of Raman spectroscopy and Surface-Enhanced Raman Spectroscopy (SERS) for identifying madder lake constituents in hydrogels used for sample micro-extraction. The main advantage of SERS for madder lake detection is the ability to acquire spectra in random spots in the gel bead without the need for recrystallized grain localization in the dried hydrogel.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Chemistry, Physical
Jeremy Bourgalais, Zhongming Jiang, Julien Bloino, Olivier Herbinet, Hans-Heinrich Carstensen, Gustavo A. Garcia, Philippe Arnoux, Luc-Sy Tran, Guillaume Vanhove, Laurent Nahon, Frederique Battin-Leclerc, Majdi Hochlaf
Summary: This study presents a combined theoretical and experimental investigation on the synchrotron-based VUV single photon ionization of gas-phase tBuOOH. The ionization energy of tBuOOH and the appearance energy of important fragment ions were estimated. The results are significant for accurately quantifying tBuOOH in gas-phase oxidation/combustion experiments using advanced mass spectrometry techniques.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
