The heavy atom microwave structure of 2-methyltetrahydrofuran
Publication type: Journal Article
Publication date: 2016-11-01
scimago Q2
wos Q2
SJR: 0.628
CiteScore: 8.0
Impact factor: 4.7
ISSN: 00222860, 18728014
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
The rotational spectra of 2-methyltetrahydrofuran have been observed using a pulsed molecular beam Fourier transform microwave spectrometer operating in the frequency range 2–26.5 GHz. Conformational analysis using quantum chemical calculations yields two stable conformers; both of them possess an envelope structure. The conformational transformation can occur via two different transition states. The Cremer-Pople notation for five-membered rings is chosen for describing the conformations. Only one conformer with equatorial position of the methyl group is assigned in the experimental spectrum. The fits of its parent species, 13 C- and 18 O-isotopologues result in highly accurate molecular parameters, and enable the determination of a heavy atom r s structure using Kraitchman’s equations. This experimentally determined structure is in excellent agreement with the structure calculated by anharmonic frequency calculations.
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15
Total citations:
15
Citations from 2024:
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(6.67%)
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Van V., Stahl W., Nguyen H. V. L. The heavy atom microwave structure of 2-methyltetrahydrofuran // Journal of Molecular Structure. 2016. Vol. 1123. pp. 24-29.
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Van V., Stahl W., Nguyen H. V. L. The heavy atom microwave structure of 2-methyltetrahydrofuran // Journal of Molecular Structure. 2016. Vol. 1123. pp. 24-29.
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RIS
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TY - JOUR
DO - 10.1016/j.molstruc.2016.05.078
UR - https://doi.org/10.1016/j.molstruc.2016.05.078
TI - The heavy atom microwave structure of 2-methyltetrahydrofuran
T2 - Journal of Molecular Structure
AU - Van, Vinh
AU - Stahl, Wolfgang
AU - Nguyen, H. V. L.
PY - 2016
DA - 2016/11/01
PB - Elsevier
SP - 24-29
VL - 1123
SN - 0022-2860
SN - 1872-8014
ER -
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@article{2016_Van,
author = {Vinh Van and Wolfgang Stahl and H. V. L. Nguyen},
title = {The heavy atom microwave structure of 2-methyltetrahydrofuran},
journal = {Journal of Molecular Structure},
year = {2016},
volume = {1123},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016/j.molstruc.2016.05.078},
pages = {24--29},
doi = {10.1016/j.molstruc.2016.05.078}
}