ArticleThe journal of physical chemistry. A2022
Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Chirality Transfer in Gold Nanoclusters: Insights from Chiral Spectroscopy and Theoretical Modeling.ACS physical chemistry Au · 2026Article
- Black-Box Simulations of Anharmonic Vibrational Chiroptical Spectra: Problems with Property Third Derivatives and the Solvent.Journal of chemical theory and computation · 2025Article
- The Role of Anharmonicity in the HC*D Chromophore in Vibrational Circular Dichroism Spectra and Optical Rotation Data.The journal of physical chemistry. A · 2025Article
- Revisiting the "Cluster-In-Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.Journal of computational chemistry · 2025Article
- Photon antibunching in single-molecule vibrational sum-frequency generation.Nanophotonics (Berlin, Germany) · 2025Article
- An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy.The journal of physical chemistry. A · 2022Article
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Authors and funding
12 authors.
Funding
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Abstract
Vibrational circular dichroism (VCD) spectra and the corresponding IR spectra of the chiral isomers of methyloxirane and of methylthiirane have been reinvestigated, both experimentally and theoretically, with particular attention to accounting for anharmonic corrections, as calculated by the GVPT2 approach. De novo recorded VCD spectra in the near IR (NIR) range regarding CH-stretching overtone transitions, together with the corresponding NIR absorption spectra, were also considered and accounted for, both with the GVPT2 and with the local mode approaches. Comparison of the two methods has permitted us to better describe the nature of active "anharmonic" modes in the two molecules and the role of mechanical and electrical anharmonicity in determining the intensities of VCD and IR/NIR data. Finally, two nonstandard IR/NIR regions have been investigated: the first one about ≈2000 cm
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