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After 50 years of vibrational circular dichroism spectroscopy: Challenges and opportunities of increasingly accurate and complex experiments and computations
VCD research continues to thrive, driven by ongoing experimental and theoretical advances.
Modern studies deal with increasingly complex samples featuring weak intermolecular …
Modern studies deal with increasingly complex samples featuring weak intermolecular …
How Crystal Symmetry Dictates Non‐Local Vibrational Circular Dichroism in the Solid State
Abstract Solid‐State Vibrational Circular Dichroism (VCD) can be used to determine the
absolute structure of chiral crystals, but its interpretation remains a challenge in modern …
absolute structure of chiral crystals, but its interpretation remains a challenge in modern …
Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm–1 for Methyloxirane and Methylthiirane
Vibrational circular dichroism (VCD) spectra and the corresponding IR spectra of the chiral
isomers of methyloxirane and of methylthiirane have been reinvestigated, both …
isomers of methyloxirane and of methylthiirane have been reinvestigated, both …
[HTML][HTML] Anharmonic DFT study of near-infrared spectra of caffeine: Vibrational analysis of the second overtones and ternary combinations
Anharmonic quantum chemical calculations were employed to simulate and interpret a near-
infrared (NIR) spectrum of caffeine. First and second overtones, as well as binary and …
infrared (NIR) spectrum of caffeine. First and second overtones, as well as binary and …
Solvent effects and aggregation phenomena studied by vibrational optical activity and molecular dynamics: the case of pantolactone
S Ghidinelli, S Abbate, J Koshoubu… - The Journal of …, 2020 - ACS Publications
Raman and Raman optical activity (ROA), IR, and vibrational circular dichroism (VCD)
spectra of (R)-and (S)-pantolactone have been recorded in three solvents. ROA has been …
spectra of (R)-and (S)-pantolactone have been recorded in three solvents. ROA has been …
Theoretical simulation of near-infrared spectrum of piperine: insight into band origins and the features of regression models
We investigated the near-infrared spectrum of piperine using quantum mechanical
calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM …
calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM …
Mid‐IR and CH stretching vibrational circular dichroism spectroscopy to distinguish various sources of chirality: The case of quinophaneoxazoline based ruthenium (II) …
Five diastereomers of ruthenium (II) complexes based on quinolinophaneoxazoline ligands
were investigated by vibrational circular dichroism (VCD) in the mid‐IR and CH stretching …
were investigated by vibrational circular dichroism (VCD) in the mid‐IR and CH stretching …
Anharmonic vibrational raman optical activity of methyloxirane: Theory and experiment pushed to the limits
Combining Raman scattering and Raman optical activity (ROA) with computer simulations
reveals fine structural and physicochemical properties of chiral molecules. Traditionally, the …
reveals fine structural and physicochemical properties of chiral molecules. Traditionally, the …
[HTML][HTML] Pushing measurements and interpretation of VCD spectra in the IR, NIR and visible ranges to the detectability and computational complexity limits
Abstract (R)-Limonene VCD and IR absorption spectra for neat liquid samples are
considered from 900 to 16,000 cm− 1, using mostly data by Nafie et al. up to 10,000 cm− 1 …
considered from 900 to 16,000 cm− 1, using mostly data by Nafie et al. up to 10,000 cm− 1 …
Basis set dependence of S [double bond, length as m-dash] O stretching frequencies and its consequences for IR and VCD spectra predictions
K Scholten, E Engelage, C Merten - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
Benchmarking functionals and basis sets for the computational prediction of molecular
properties is usually done on very small model systems. Larger organic molecules …
properties is usually done on very small model systems. Larger organic molecules …