Vibrational Optical Activity of Intermolecular, Overtone, and Combination Bands: 2-Chloropropionitrile and alpha-Pinene

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989592:15310/19:73594189 RIV/60461373:22340/19:43918814

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Vibrational Optical Activity of Intermolecular, Overtone, and Combination Bands: 2-Chloropropionitrile and alpha-Pinene

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Vibrational Optical Activity of Intermolecular, Overtone, and Combination Bands: 2-Chloropropionitrile and alpha-Pinene

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

123

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

2147-2156

Kód UT WoS článku

000460996400027

EID výsledku v databázi Scopus

2-s2.0-85062564002