Details
| Original language | English |
|---|---|
| Pages (from-to) | 15656-15661 |
| Number of pages | 6 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 21 |
| Issue number | 28 |
| Early online date | 25 Jun 2019 |
| Publication status | Published - 28 Jul 2019 |
Abstract
The rotational spectrum of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex has been investigated by high resolution rotational spectroscopy. Experimental evidence and quantum theoretical analyses revealed that the two moieties are linked together through a dominant S⋯O chalcogen bond. Two secondary F⋯O interactions contribute to the stability of the complex. The rotational transitions of four isotopologues are split into two component lines due to the internal rotation of the water moiety around its C2 axis. In the HDO isotopologue, a small μc dipole moment component is generated which inverts upon internal rotation of water, allowing the experimental determination of the tunneling splitting (21.46(5) GHz). Such splitting can be reproduced with a one-dimensional flexible model when the barrier to internal rotation of water is 87.4(2) cm-1.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Physical Chemistry Chemical Physics, Vol. 21, No. 28, 28.07.2019, p. 15656-15661.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Chalcogen bond and internal dynamics of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex
AU - Jin, Yan
AU - Li, Xiaolong
AU - Gou, Qian
AU - Feng, Gang
AU - Grabow, Jens Uwe
AU - Caminati, Walther
N1 - Funding Information: This work was supported by Chongqing University under the Foundation of 100 Young Project (0220001104441), the Fundamental Research Funds for the Central Universities (106112017CDJQJ228807 and 2018CDQYHG0009), National Natural Science Foundation of China (21703021), Fundamental and Frontier Research Fund of Chongqing (cstc2017jcyjAX0068 and cstc2018jcyjAX0050); Venture & Innovation Support Program for Chongqing Overseas Returns (cx2018064) as well as the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (GR 1344).
PY - 2019/7/28
Y1 - 2019/7/28
N2 - The rotational spectrum of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex has been investigated by high resolution rotational spectroscopy. Experimental evidence and quantum theoretical analyses revealed that the two moieties are linked together through a dominant S⋯O chalcogen bond. Two secondary F⋯O interactions contribute to the stability of the complex. The rotational transitions of four isotopologues are split into two component lines due to the internal rotation of the water moiety around its C2 axis. In the HDO isotopologue, a small μc dipole moment component is generated which inverts upon internal rotation of water, allowing the experimental determination of the tunneling splitting (21.46(5) GHz). Such splitting can be reproduced with a one-dimensional flexible model when the barrier to internal rotation of water is 87.4(2) cm-1.
AB - The rotational spectrum of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯water complex has been investigated by high resolution rotational spectroscopy. Experimental evidence and quantum theoretical analyses revealed that the two moieties are linked together through a dominant S⋯O chalcogen bond. Two secondary F⋯O interactions contribute to the stability of the complex. The rotational transitions of four isotopologues are split into two component lines due to the internal rotation of the water moiety around its C2 axis. In the HDO isotopologue, a small μc dipole moment component is generated which inverts upon internal rotation of water, allowing the experimental determination of the tunneling splitting (21.46(5) GHz). Such splitting can be reproduced with a one-dimensional flexible model when the barrier to internal rotation of water is 87.4(2) cm-1.
UR - http://www.scopus.com/inward/record.url?scp=85069455315&partnerID=8YFLogxK
U2 - 10.1039/c9cp03301g
DO - 10.1039/c9cp03301g
M3 - Article
C2 - 31271180
AN - SCOPUS:85069455315
VL - 21
SP - 15656
EP - 15661
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 28
ER -