Ab initio conformational analysis of 1,2,3,4- tetrahydroquinoline and the high-resolution rotational spectrum of its lowest energy conformer

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F18%3A43915516" target="_blank" >RIV/60461373:22340/18:43915516 - isvavai.cz</a>

Result on the web

<a href="http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp00953h" target="_blank" >http://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp00953h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp00953h" target="_blank" >10.1039/c8cp00953h</a>

Result language

angličtina

Original language name

Ab initio conformational analysis of 1,2,3,4- tetrahydroquinoline and the high-resolution rotational spectrum of its lowest energy conformer

Original language description

The saturated part of the 1,2,3,4-tetrahydroquinoline (THQ) molecule allows for the possibility of multiple conformers&apos; existence. High-resolution microwave spectroscopy, supported by high-level quantum chemistry calculations, was used to determine the precise molecular structures of the conformers of THQ. Via the MP2 calculations, we were able to discriminate four stable conformations, i.e. two pairs of energetically equivalent enantiomorphic conformers. The results of the calculations also indicate that energetically non-equivalent conformers are separated by a low energy barrier (104 cm−1) that allows for conformational cooling to occur. The high resolution rotational spectrum with resolved hyperfine structure in the frequency range of 7–20 GHz was obtained using both the In-phase/quadrature-phase-Modulation Passage-Acquired-Coherence Technique (IMPACT) and the coaxially oriented beam resonator arrangement (COBRA) to perform Fourier transform microwave (FTMW) spectroscopy. The precise values of the rotational constants, 14N nuclear hyperfine coupling parameters and centrifugal distortion parameters were determined from the measured transition frequencies. Based on our experimental results, only the most stable enantiomeric pair of THQ contributes to the rotational spectrum under the conditions of our experiment as the less stable conformers seem to efficiently relax to the lower energy conformers. Thus the experimentally evaluated molecular constants unambiguously define the lowest energy conformer of 1,2,3,4-tetrahydroquinoline.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10406 - Analytical chemistry

Project

<a href="/en/project/GA18-08667S" target="_blank" >GA18-08667S: Weak Interactions in Terahertz Spectroscopy</a><br>

Continuities

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

Publication year

2018

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

20

Issue of the periodical within the volume

21

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

14664-14670

UT code for WoS article

000434246300037

EID of the result in the Scopus database

2-s2.0-85048001938