The vibrational CD spectra of propylene oxide in liquid xenon: a proof-of-principle CryoVCD study that challenges theory

文献情報

出版日 2019-02-28

DOI 10.1039/C9CP00537D

インパクトファクター 3.676

著者

Nora M. Kreienborg, Julien Bloino, Tobias Osowski, Corina H. Pollok, Christian Merten

原文を見る

要旨

Propylene oxide (PO) is one of the smallest chiral molecules and thus the ideal candidate to benchmark both new experimental and theoretical approaches. Previous studies on the fingerprint region of the IR and VCD spectra of PO under matrix-isolation conditions revealed a good performance of theoretical approaches to reproduce anharmonic frequencies and intensities. For certain bands which were found to be involved in Fermi resonances, theory did not agree with the experimental observations. Herein we present the IR and VCD spectra of PO recorded in liquefied xenon, an experimental environment which combines the advantages of solution phase and matrix environment. This unique environment allows us to record well-resolved VCD signatures of many combination modes. We show that the VCD signatures of the Fermi resonant modes previously reported for MI-VCD conditions are likely to arise due to matrix effects. Therefore, we compare the experimental results obtained in liquid xenon with state-of-the-art anharmonic spectra calculations in order to shed more light on the assignments of the IR and VCD spectral signatures of PO.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.