Details
| Original language | English |
|---|---|
| Article number | 164307 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 151 |
| Issue number | 16 |
| Early online date | 25 Oct 2019 |
| Publication status | Published - 28 Oct 2019 |
Abstract
The rotational spectrum of 2-thiophenecarboxaldehyde was investigated by using supersonic jet Fourier transform microwave spectroscopy. The measurements were extended to the 34S, 33S, 13C, and 18O isotopologs for the cis conformer, as well as to the 34S and 13C isotopologs for the trans conformer, leading to an accurately structural determination of the two observed conformers. The unchanged experimental Pcc values upon isotopic substitution indicate effective planar geometries of the two conformers. The ring structures of thiophene are slightly different between the cis and trans conformers. Two isomers of the monohydrated complex of 2-thiophenecarboxaldehyde, formed between a cis or trans monomer with water stabilized by an O-H...O hydrogen bond (HB) and an additional (C=O)CH...O(H2O) or (Cring)CH...O(H2O) HB, respectively, were observed in jet expansion. The noncovalent interactions attributed to the stabilization of the monomer and the monohydrated complex are revealed by quantum chemical methods. The interaction energy for trans-w-1 is 4 kJ mol-1 larger than that of cis-w-1, attributed to the relative stronger CH...O HB. The relative abundance of the two conformers of the 2-thiophenecarboxaldehyde monomer and the two isomers of the complex was estimated in the jet.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 151, No. 16, 164307, 28.10.2019.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Molecular structure and non-covalent interaction of 2-thiophenecarboxaldehyde and its monohydrated complex
AU - Li, Wenqin
AU - Li, Meng
AU - Jin, Yan
AU - Gou, Qian
AU - Grabow, Jens Uwe
AU - Feng, Gang
N1 - Funding Information: We acknowledge financial support from the National Natural Science Foundation of China (Grant Nos. 21703021 and U1931104), Fundamental and Frontier Research Fund of Chongqing (Grant Nos. cstc2017jcyjAX0068 and cstc2018jcyjAX0050), Venture & Innovation Support Program for Chongqing Overseas Returns (Grant No. cx2018064), and Chongqing University. J.-U. Grabow acknowledges the support from the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG).
PY - 2019/10/28
Y1 - 2019/10/28
N2 - The rotational spectrum of 2-thiophenecarboxaldehyde was investigated by using supersonic jet Fourier transform microwave spectroscopy. The measurements were extended to the 34S, 33S, 13C, and 18O isotopologs for the cis conformer, as well as to the 34S and 13C isotopologs for the trans conformer, leading to an accurately structural determination of the two observed conformers. The unchanged experimental Pcc values upon isotopic substitution indicate effective planar geometries of the two conformers. The ring structures of thiophene are slightly different between the cis and trans conformers. Two isomers of the monohydrated complex of 2-thiophenecarboxaldehyde, formed between a cis or trans monomer with water stabilized by an O-H...O hydrogen bond (HB) and an additional (C=O)CH...O(H2O) or (Cring)CH...O(H2O) HB, respectively, were observed in jet expansion. The noncovalent interactions attributed to the stabilization of the monomer and the monohydrated complex are revealed by quantum chemical methods. The interaction energy for trans-w-1 is 4 kJ mol-1 larger than that of cis-w-1, attributed to the relative stronger CH...O HB. The relative abundance of the two conformers of the 2-thiophenecarboxaldehyde monomer and the two isomers of the complex was estimated in the jet.
AB - The rotational spectrum of 2-thiophenecarboxaldehyde was investigated by using supersonic jet Fourier transform microwave spectroscopy. The measurements were extended to the 34S, 33S, 13C, and 18O isotopologs for the cis conformer, as well as to the 34S and 13C isotopologs for the trans conformer, leading to an accurately structural determination of the two observed conformers. The unchanged experimental Pcc values upon isotopic substitution indicate effective planar geometries of the two conformers. The ring structures of thiophene are slightly different between the cis and trans conformers. Two isomers of the monohydrated complex of 2-thiophenecarboxaldehyde, formed between a cis or trans monomer with water stabilized by an O-H...O hydrogen bond (HB) and an additional (C=O)CH...O(H2O) or (Cring)CH...O(H2O) HB, respectively, were observed in jet expansion. The noncovalent interactions attributed to the stabilization of the monomer and the monohydrated complex are revealed by quantum chemical methods. The interaction energy for trans-w-1 is 4 kJ mol-1 larger than that of cis-w-1, attributed to the relative stronger CH...O HB. The relative abundance of the two conformers of the 2-thiophenecarboxaldehyde monomer and the two isomers of the complex was estimated in the jet.
UR - http://www.scopus.com/inward/record.url?scp=85074236176&partnerID=8YFLogxK
U2 - 10.1063/1.5126126
DO - 10.1063/1.5126126
M3 - Article
C2 - 31675896
AN - SCOPUS:85074236176
VL - 151
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 16
M1 - 164307
ER -