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

Literature Information

Publication Date 2019-02-28
DOI 10.1039/C9CP00537D
Impact Factor 3.676
Authors

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


View Original

Abstract

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.

Related Literature

Product distributions from the OH radical-induced oxidation of but-1-ene, methyl-substituted but-1-enes and isoprene in NOx-free air

Heinz-Jürgen Benkelberg, Olaf Böge, Ralph Seuwen, Peter Warneck

2000-08-31 Paper

DOI: 10.1039/B002053M

Effect of 1-alkanols on the native conformation of Lysozyme

Vania Calandrini, Giuseppe Onori, Aldo Santucci

2000-08-25 Paper

DOI: 10.1039/B003746J

Theoretical study of methane adsorption on Zn(II) zeolites

Luis A. M. M. Barbosa, Georgii M. Zhidomirov, Rutger A. van Santen

2000-08-15 Paper

DOI: 10.1039/B004090H

Adsorption of CO2 on FSM-type mesoporous silicas

Masahiro Katoh, Keiichi Sakamoto, Mituo Kamiyamane, Tahei Tomida

2000-09-05 Paper

DOI: 10.1039/B004505P

Ni–Ar complex studied by laser spectroscopy

Yasunobu Kawamoto, Kenji Honma

2000-08-21 Paper

DOI: 10.1039/B004714G

You might also like

Compound Q&A

What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?

When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...

40716-16-34-Methyl-6-(trifluor...
Compound Q&A

What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?

4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...

405058-00-64-(3,5-Difluoropheny...
Compound Q&A

How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?

5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...

338982-07-35-{[4-(Trifluorometh...
Compound Q&A

What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?

The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...

6317-57-34-Benzylaniline hydr...
Compound Q&A

Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?

[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...

871329-58-7[3-(Diethylsulfamoyl...
Compound Q&A

What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?

3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...

115929-62-93-Bromo-2,5-dimethox...
Compound Q&A

What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?

N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...

915922-67-7N-Methyl-1-(5-methyl...
Compound Q&A

What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?

This compound is primarily used in the pharmaceutical industry for the synthesis...

24828-96-4Carbamic acid, N-[(5...
Compound Q&A

How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?

2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...

1298101-47-92-Methyl-2-propanyl ...
Compound Q&A

What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?

Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...

367-33-9Ethyl 2-bromo-4,4,4-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.