Millimetre-wave spectra and internal rotation of 2-iminopropanenitrile isomers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F22%3A43924436" target="_blank" >RIV/60461373:22340/22:43924436 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Millimetre-wave spectra and internal rotation of 2-iminopropanenitrile isomers

Popis výsledku v původním jazyce

Millimetre-wave spectrum of 2-iminopropanenitrile (IPN) was measured using the Prague semiconductor absorption spectrometer1 in selected frequency regions between 128 and 329 GHz. Due to the presence of the –CH3 group, the molecule features a large amplitude motion, i.e. A-E splittings arise from the hindered methyl-top internal rotation. The newly measured rotational transitions of the most stable Z-isomer in its ground vibrational state were combined with the data from Groner et al.2, and the A- and E- torsional species were analysed using the ERHAM and XIAM programs. The refined set of molecular constants including the three-fold barrier to internal rotation V3 = 572.59(14) cm-1 were obtained. Additionally, rotational transitions in the three lowest-lying excited vibrational states ν21 = 1, ν14 = 1, and ν20 = 1of the Z-isomer were measured and assigned. Moreover, the rotational spectrum of the less stable E-isomer of IPN is reported for the first time. The joint analysis performed in the ERHAM and XIAM programs yielded the molecular parameters of this isomer and also the barrier to internal rotation of 508.05(22) cm-1.These new millimetre-wave data will support future astronomical searches for IPN in the interstellar medium.

Název v anglickém jazyce

Millimetre-wave spectra and internal rotation of 2-iminopropanenitrile isomers

Popis výsledku anglicky

Millimetre-wave spectrum of 2-iminopropanenitrile (IPN) was measured using the Prague semiconductor absorption spectrometer1 in selected frequency regions between 128 and 329 GHz. Due to the presence of the –CH3 group, the molecule features a large amplitude motion, i.e. A-E splittings arise from the hindered methyl-top internal rotation. The newly measured rotational transitions of the most stable Z-isomer in its ground vibrational state were combined with the data from Groner et al.2, and the A- and E- torsional species were analysed using the ERHAM and XIAM programs. The refined set of molecular constants including the three-fold barrier to internal rotation V3 = 572.59(14) cm-1 were obtained. Additionally, rotational transitions in the three lowest-lying excited vibrational states ν21 = 1, ν14 = 1, and ν20 = 1of the Z-isomer were measured and assigned. Moreover, the rotational spectrum of the less stable E-isomer of IPN is reported for the first time. The joint analysis performed in the ERHAM and XIAM programs yielded the molecular parameters of this isomer and also the barrier to internal rotation of 508.05(22) cm-1.These new millimetre-wave data will support future astronomical searches for IPN in the interstellar medium.

Druh

O - Ostatní výsledky

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

<a href="/cs/project/8J21FR006" target="_blank" >8J21FR006: Syntéza a milimetrová spektroskopie organických molekul potenciálně se vyskytujících v mezihvězdném prostoru</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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