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View article: Black-Box Simulations of Anharmonic Vibrational Chiroptical Spectra: Problems with Property Third Derivatives and the Solvent
Black-Box Simulations of Anharmonic Vibrational Chiroptical Spectra: Problems with Property Third Derivatives and the Solvent Open
Chiroptical methods, including vibrational circular dichroism (VCD) and Raman optical activity (ROA), reveal details about molecular structure. For three model molecules, α-pinene, camphor, and fenchone, we show that increased sensitivity …
View article: Advancing Clinical Medicine with Raman Spectroscopy: Current Trends and Future Perspectives
Advancing Clinical Medicine with Raman Spectroscopy: Current Trends and Future Perspectives Open
This review explores the potential of Raman spectroscopy and microscopy (RS) in clinical medicine, focusing on the diagnostic and therapeutic applications across multiple disciplines. For example, RS has proven effective in distinguishing …
View article: Quantum chemical computations of Raman intensities: An ambiguity of the Placzek approximation
Quantum chemical computations of Raman intensities: An ambiguity of the Placzek approximation Open
Coupled-perturbed (CP) computational methods, in particular those based on the density functional theory (DFT), are indispensable in interpretations of Raman scattering on molecules. The simulations are most often based on the Placzek appr…
View article: Mueller matrix polarimetry reveals chiroptical properties of metal chelates in solutions
Mueller matrix polarimetry reveals chiroptical properties of metal chelates in solutions Open
Proper characterization of molecular chiroptical properties is vital for organic chemistry and drug development. Nonetheless, narrow spectral ranges and the necessity for specialized equipment often limit traditional methods such as optica…
View article: Bisignate Surface-Enhanced Raman Optical Activity with Analyte-Capped Colloids
Bisignate Surface-Enhanced Raman Optical Activity with Analyte-Capped Colloids Open
Spectroscopic detection of chiral compounds is often hampered by a low sensitivity. For Raman optical activity (ROA), the signal can be dramatically increased in surface-enhanced experiments. So far, however, reproducible surface-enhanced …
View article: Exploring Naproxen Cocrystals Through Solid‐State Vibrational Circular Dichroism
Exploring Naproxen Cocrystals Through Solid‐State Vibrational Circular Dichroism Open
Vibrational circular dichroism (VCD) spectroscopy appears as a useful method for characterizing optically active substances in the solid state. This is particularly important for active pharmaceutical ingredients. However, measurement and …
View article: Ellipsometry Reveals Chiroptical Properties of Metal Chelates
Ellipsometry Reveals Chiroptical Properties of Metal Chelates Open
View article: A hydrogen-bond-stabilized chiral tetrakis Eu( <scp>iii</scp> ) complex with strong circularly polarized luminescence
A hydrogen-bond-stabilized chiral tetrakis Eu( <span>iii</span> ) complex with strong circularly polarized luminescence Open
A hydrogen-bond-stabilized chiral tetrakis Eu( iii ) complex tuned with imidazolium counterions exhibits strong circularly polarized luminescence.
View article: Striking Impact of Solvent Polarity on the Strength of Hydrogen‐Bonded Complexes: A Nexus Between Theory and Experiment
Striking Impact of Solvent Polarity on the Strength of Hydrogen‐Bonded Complexes: A Nexus Between Theory and Experiment Open
The binding free energy of hydrogen‐bonded complexes is generally inversely proportional to the solvent dielectric constant. This occurs because the solvent‐accessible surface area of the complex is always smaller than that of the individu…
View article: Sofosbuvir Polymorphs Distinguished by Linearly and Circularly Polarized Raman Microscopy
Sofosbuvir Polymorphs Distinguished by Linearly and Circularly Polarized Raman Microscopy Open
Most currently marketed pharmaceuticals are manufactured in the solid state, where the bioavailability of the active pharmaceutical ingredient (API) can be optimized through different polymorphs, cocrystals, solvates, or salts. Efficient t…
View article: Detection of Guanine Quadruplexes by Raman Optical Activity and Quantum‐Chemical Interpretation of the Spectra
Detection of Guanine Quadruplexes by Raman Optical Activity and Quantum‐Chemical Interpretation of the Spectra Open
Quadruplexes formed by guanine derivatives or guanine‐rich nucleic acids are involved in metabolism and genetic storage of many living organisms, they are used in DNA nanotechnologies or as biosensors. Since many quadruplex geometries are …
View article: Insights into the molecular basis of gastric mucosa as a first step for using Raman microscopy in paediatrics
Insights into the molecular basis of gastric mucosa as a first step for using Raman microscopy in paediatrics Open
View article: Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling
Reproduction of Chiral Anisotropy in Surface-Enhanced Raman Scattering on Gold Nanowires by Computational Modeling Open
Chiral gold nanostructured films were found to exhibit extremely strong surface-enhanced Raman scattering chiral anisotropy, but the physical origin of this phenomenon remained a mystery. In the present study, a robust model is presented, …
View article: The Stability of Hydrogen‐Bonded Ion‐Pair Complex Unexpectedly Increases with Increasing Solvent Polarity
The Stability of Hydrogen‐Bonded Ion‐Pair Complex Unexpectedly Increases with Increasing Solvent Polarity Open
The generally observed decrease of the electrostatic energy in the complex with increasing solvent polarity has led to the assumption that the stability of the complexes with ion‐pair hydrogen bonds decreases with increasing solvent polari…
View article: Raman Scattering of Water in Vicinity of Polar Complexes Computational Insight into Baseline Subtraction
Raman Scattering of Water in Vicinity of Polar Complexes Computational Insight into Baseline Subtraction Open
View article: Molecular Vibrations in Chiral Europium Complexes Revealed by Near‐Infrared Raman Optical Activity (Adv. Sci. 1/2024)
Molecular Vibrations in Chiral Europium Complexes Revealed by Near‐Infrared Raman Optical Activity (Adv. Sci. 1/2024) Open
Spectra Simulations Raman optical activity spectroscopy using two different laser excitations (red and green) with the aid of density functional theory calculations provides a straightforward and reliable approach to decipher molecular pro…
View article: Variability of the Raman Optical Activity Spectroscopy
Variability of the Raman Optical Activity Spectroscopy Open
Spectroscopy of Raman optical activity (ROA) is rather rare because of its experimental demands and difficult interpretation of the spectra. Yet it is further developing and in the last decade we witnessed significant improvement of the ex…
View article: What are the minimal folding seeds in proteins? Experimental and theoretical assessment of secondary structure propensities of small peptide fragments
What are the minimal folding seeds in proteins? Experimental and theoretical assessment of secondary structure propensities of small peptide fragments Open
We investigate short peptides and their propensity to form specific secondary structures. We show that the propensity might start to appear in sequences as short as several (3-11) amino acids.
View article: Molecular Vibrations in Chiral Europium Complexes Revealed by Near‐Infrared Raman Optical Activity
Molecular Vibrations in Chiral Europium Complexes Revealed by Near‐Infrared Raman Optical Activity Open
Raman optical activity (ROA) is commonly measured with green light (532 nm) excitation. At this wavelength, however, Raman scattering of europium complexes is masked by circularly polarized luminescence (CPL). This can be avoided using nea…
View article: Combination of Resonance and Non‐Resonance Chiral Raman Scattering in a Cobalt(III) Complex
Combination of Resonance and Non‐Resonance Chiral Raman Scattering in a Cobalt(III) Complex Open
Resonance Raman optical activity (RROA) spectra with high sensitivity reveal details on molecular structure, chirality, and excited electronic properties. Despite the difficulty of the measurements, the recorded data for the Co(III) comple…
View article: Cover Feature: Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics (ChemPlusChem 11/2023)
Cover Feature: Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics (ChemPlusChem 11/2023) Open
The cover feature image shows measurement of Raman optical activity spectra, which provide extended information about molecular behavior in solutions. If coupled with multi-scale density functional theory and molecular dynamics computation…
View article: Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics
Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics Open
Glutathione (GSH) is a common antioxidant and its biological activity depends on the conformation and protonation state. We used molecular dynamics, Raman and Raman optical activity (ROA) spectroscopies to investigate GSH structural change…
View article: Glucagon-like peptide 1 aggregates into low-molecular-weight oligomers off-pathway to fibrillation
Glucagon-like peptide 1 aggregates into low-molecular-weight oligomers off-pathway to fibrillation Open
View article: Molecular dynamics and Raman optical activity spectra reveal nucleotide conformation ratios in solution
Molecular dynamics and Raman optical activity spectra reveal nucleotide conformation ratios in solution Open
Using combined computational methods, high-quality Raman optical activity spectra of model nucleotides are analyzed, revealing their molecular structure in solution.
View article: Gold nanoshells with magnetic cores and a urea-based receptor for SERS sensing of fluoride anions: experimental and computational study
Gold nanoshells with magnetic cores and a urea-based receptor for SERS sensing of fluoride anions: experimental and computational study Open
The study demonstrates that a combination of plasmonic nanostructures and artificial receptors can be applied for sensing small molecular species.
View article: Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits
Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits Open
Combining Raman scattering and Raman optical activity (ROA) with computer simulations reveals fine structural and physicochemical properties of chiral molecules. Traditionally, the region of interest comprised fundamental transitions withi…
View article: CCDC 2043703: Experimental Crystal Structure Determination
CCDC 2043703: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: The stability of covalent dative bond significantly increases with increasing solvent polarity
The stability of covalent dative bond significantly increases with increasing solvent polarity Open
View article: CCDC 2116387: Experimental Crystal Structure Determination
CCDC 2116387: Experimental Crystal Structure Determination Open
View article: CCDC 2116384: Experimental Crystal Structure Determination
CCDC 2116384: Experimental Crystal Structure Determination Open