Details
| Original language | English |
|---|---|
| Article number | 118434 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 239 |
| Early online date | 6 May 2020 |
| Publication status | Published - 5 Oct 2020 |
Abstract
Rotational spectra of 2-methoxypyridine and its monohydrate have been characterized by pulsed jet Fourier transform microwave spectroscopy and complementary ab initio calculations. Rotational spectra of the parent monomer and seven mono-substituted isotopologues (13C and 15N) were measured in natural abundance, which allow determining the accurate structure of the skeleton of 2-methyoxypyridine. The barrier to the methyl internal rotation was determined from the A/E torsional symmetry species of the rotational transitions. For the 2-methyoxypyridine⋯H2O complex, rotational spectra of the parent dimer and isotopologues formed with isotopically enriched water (H2 18O, HOD, DOH and D2O) indicate that the observed isomer is stabilized by a strong O[sbnd]H⋯N and a secondary bifurcated (C[sbnd]H)2⋯O weak hydrogen bonds. Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses were applied and visualized to have a better understanding of the non-covalent interactions in 2-methyoxypyridine⋯H2O.
Keywords
- 2-Methoxypyridine, Hydrogen bond, Rotational spectroscopy, Water adducts
ASJC Scopus subject areas
- Chemistry(all)
- Analytical Chemistry
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Instrumentation
- Chemistry(all)
- Spectroscopy
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In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 239, 118434, 05.10.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Conformation and bonding of 2-methoxypyridine and its monohydrate from rotational spectra
AU - Cheng, Wanying
AU - Zheng, Yang
AU - Feng, Gang
AU - Grabow, Jens Uwe
AU - Gou, Qian
N1 - Funding Information: We are grateful for support from the National Natural Science Foundation of China (Grant Nos. 21703021 and U1931104), Natural Science Foundation of Chongqing, China (Grant Nos. cstc2017jcyjAX0068 and cstc2018jcyjAX0050), Venture and Innovation Support Program for Chongqing Overseas Returnees (Grant No. cx2018064), Foundation of 100 Young Chongqing University (Grant No. 0220001104428), the Land Niedersachsen, and the Deutsche Forschungsgemeinschaft (DFG).
PY - 2020/10/5
Y1 - 2020/10/5
N2 - Rotational spectra of 2-methoxypyridine and its monohydrate have been characterized by pulsed jet Fourier transform microwave spectroscopy and complementary ab initio calculations. Rotational spectra of the parent monomer and seven mono-substituted isotopologues (13C and 15N) were measured in natural abundance, which allow determining the accurate structure of the skeleton of 2-methyoxypyridine. The barrier to the methyl internal rotation was determined from the A/E torsional symmetry species of the rotational transitions. For the 2-methyoxypyridine⋯H2O complex, rotational spectra of the parent dimer and isotopologues formed with isotopically enriched water (H2 18O, HOD, DOH and D2O) indicate that the observed isomer is stabilized by a strong O[sbnd]H⋯N and a secondary bifurcated (C[sbnd]H)2⋯O weak hydrogen bonds. Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses were applied and visualized to have a better understanding of the non-covalent interactions in 2-methyoxypyridine⋯H2O.
AB - Rotational spectra of 2-methoxypyridine and its monohydrate have been characterized by pulsed jet Fourier transform microwave spectroscopy and complementary ab initio calculations. Rotational spectra of the parent monomer and seven mono-substituted isotopologues (13C and 15N) were measured in natural abundance, which allow determining the accurate structure of the skeleton of 2-methyoxypyridine. The barrier to the methyl internal rotation was determined from the A/E torsional symmetry species of the rotational transitions. For the 2-methyoxypyridine⋯H2O complex, rotational spectra of the parent dimer and isotopologues formed with isotopically enriched water (H2 18O, HOD, DOH and D2O) indicate that the observed isomer is stabilized by a strong O[sbnd]H⋯N and a secondary bifurcated (C[sbnd]H)2⋯O weak hydrogen bonds. Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses were applied and visualized to have a better understanding of the non-covalent interactions in 2-methyoxypyridine⋯H2O.
KW - 2-Methoxypyridine
KW - Hydrogen bond
KW - Rotational spectroscopy
KW - Water adducts
UR - http://www.scopus.com/inward/record.url?scp=85085131545&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2020.118434
DO - 10.1016/j.saa.2020.118434
M3 - Article
C2 - 32438304
AN - SCOPUS:85085131545
VL - 239
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
M1 - 118434
ER -