Details
| Original language | English |
|---|---|
| Pages (from-to) | 7016-7020 |
| Number of pages | 5 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 21 |
| Issue number | 13 |
| Early online date | 27 Feb 2019 |
| Publication status | Published - 7 Apr 2019 |
Abstract
The rotational spectra of the complex formamide-CO2 have been measured and assigned by pulsed jet Fourier transform microwave spectroscopy. Two isomers of the complex have been detected where a C⋯O tetrel bond dominates the interactions, and either N-H⋯O or C-H⋯O forms a secondary linkage. Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses were applied to unveil the intermolecular binding sites and energetic properties in the complex. Relative intensity measurements on a set of μa-type transitions allowed estimating the relative population of the observed two isomers as NI/NII ≈ 18/1.
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. 13, 07.04.2019, p. 7016-7020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Tetrel bonds and conformational equilibria in the formamide-CO2 complex
T2 - A rotational study
AU - Gao, Shuang
AU - Obenchain, Daniel A.
AU - Lei, Juncheng
AU - Feng, Gang
AU - Herbers, Sven
AU - Gou, Qian
AU - Grabow, Jens-Uwe
N1 - Funding information: The authors acknowledge the financial support from: the National Natural Science Foundation of China (Grant No. 21703021); the Foundation of 100 Young Chongqing University; the Fundamental and Frontier Research Fund of Chongqing (Grant No. cstc2017jcyjAX0068 and cstc2018jcyjAX0050); the Venture & Innovation Support Program for Chongqing Overseas Returns (Grant No. cx2018064); the Fundamental Research Funds for the Central Universities (Grant No. 106112017CDJQJ228807 and 2018CDQYHG0009); the Alexander von Humboldt Foundation (AvHF); the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG).
PY - 2019/4/7
Y1 - 2019/4/7
N2 - The rotational spectra of the complex formamide-CO2 have been measured and assigned by pulsed jet Fourier transform microwave spectroscopy. Two isomers of the complex have been detected where a C⋯O tetrel bond dominates the interactions, and either N-H⋯O or C-H⋯O forms a secondary linkage. Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses were applied to unveil the intermolecular binding sites and energetic properties in the complex. Relative intensity measurements on a set of μa-type transitions allowed estimating the relative population of the observed two isomers as NI/NII ≈ 18/1.
AB - The rotational spectra of the complex formamide-CO2 have been measured and assigned by pulsed jet Fourier transform microwave spectroscopy. Two isomers of the complex have been detected where a C⋯O tetrel bond dominates the interactions, and either N-H⋯O or C-H⋯O forms a secondary linkage. Bader's quantum theory of atoms in molecules and Johnson's non-covalent interaction analyses were applied to unveil the intermolecular binding sites and energetic properties in the complex. Relative intensity measurements on a set of μa-type transitions allowed estimating the relative population of the observed two isomers as NI/NII ≈ 18/1.
UR - http://www.scopus.com/inward/record.url?scp=85063617593&partnerID=8YFLogxK
U2 - 10.1039/c9cp00055k
DO - 10.1039/c9cp00055k
M3 - Article
C2 - 30869703
AN - SCOPUS:85063617593
VL - 21
SP - 7016
EP - 7020
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 13
ER -