Vibrational Optical Activity of Intermolecular, Overtone, and Combination Bands: 2-Chloropropionitrile and alpha-Pinene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00503714" target="_blank" >RIV/61388963:_____/19:00503714 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/19:73594189 RIV/60461373:22340/19:43918814
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcb.9b00403" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcb.9b00403</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.9b00403" target="_blank" >10.1021/acs.jpcb.9b00403</a>
Alternative languages
Result language
angličtina
Original language name
Vibrational Optical Activity of Intermolecular, Overtone, and Combination Bands: 2-Chloropropionitrile and alpha-Pinene
Original language description
Spectroscopy of vibrational optical activity has been established as a powerful tool to study molecular structures and interactions. In most cases, only fundamental molecular transitions are analyzed. In the present study, we analyze a broader range of vibrational frequencies (40-4000 cm(-1)), which could be measured on a new Raman optical activity (ROA) instrument. An unexpectedly strong vibrational Raman optical activity of 2-chloropropionitrile has been observed within the low-frequency region (40-150 cm(-1)). On the basis of combined molecular dynamics and density functional theory simulations, it could be assigned to intermolecular vibrations. A detailed analysis also revealed connection between spectral shapes and molecular structure and flexibility, such as bending of the CCN group. At the other edge of the scale, within similar to 1500-4000 cm(-1), for the first time, many combination and overtone ROA bands have been observed for 2-chloropropionitrile and alpha-pinene. These were also partially assigned, using quantum-chemical computations. The band assignment was confirmed by a comparison with Raman, absorption, and vibrational circular dichroism spectra. The measurement in the broader vibrational range thus significantly extends the information that can be obtained by optical spectroscopy, including intermolecular interactions of chiral molecules and liquids.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
123
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
2147-2156
UT code for WoS article
000460996400027
EID of the result in the Scopus database
2-s2.0-85062564002