Details
| Original language | English |
|---|---|
| Article number | 118424 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 238 |
| Early online date | 28 Apr 2020 |
| Publication status | Published - 5 Sept 2020 |
Abstract
The rotational spectrum of the acetophenone–CO2 complex was investigated by pulsed jet-expansion Fourier transform microwave spectroscopy combined with ab initio calculations. In the supersonically cooled jet, only one isomer has been observed which is characterized by a dominant (CO2)C···O tetrel bond and a secondary (C-H)methyl∙∙∙O weak hydrogen bond. Johnson's non-covalent interaction, Bader's quantum theory of atoms in molecules and Symmetry-Adapted Perturbation Theory analyses have been applied to understand better the nature of non-covalent interactions in the acetophenone-CO2 complex.
Keywords
- Acetophenone, Carbon dioxide, Microwave spectroscopy, Quantum calculations, Tetrel bond
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. 238, 118424, 05.09.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The rotational spectrum of acetophenone-CO2
T2 - Preferred non-covalent interactions
AU - Li, Meng
AU - Lei, Juncheng
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 ), and Fundamental Research Funds for the Central Universities (Grant No. 106112017CDJQJ228807 and 2018CDQYHG0009 ), the Land Niedersachsen , and the Deutsche Forschungsgemeinschaft (DFG).
PY - 2020/9/5
Y1 - 2020/9/5
N2 - The rotational spectrum of the acetophenone–CO2 complex was investigated by pulsed jet-expansion Fourier transform microwave spectroscopy combined with ab initio calculations. In the supersonically cooled jet, only one isomer has been observed which is characterized by a dominant (CO2)C···O tetrel bond and a secondary (C-H)methyl∙∙∙O weak hydrogen bond. Johnson's non-covalent interaction, Bader's quantum theory of atoms in molecules and Symmetry-Adapted Perturbation Theory analyses have been applied to understand better the nature of non-covalent interactions in the acetophenone-CO2 complex.
AB - The rotational spectrum of the acetophenone–CO2 complex was investigated by pulsed jet-expansion Fourier transform microwave spectroscopy combined with ab initio calculations. In the supersonically cooled jet, only one isomer has been observed which is characterized by a dominant (CO2)C···O tetrel bond and a secondary (C-H)methyl∙∙∙O weak hydrogen bond. Johnson's non-covalent interaction, Bader's quantum theory of atoms in molecules and Symmetry-Adapted Perturbation Theory analyses have been applied to understand better the nature of non-covalent interactions in the acetophenone-CO2 complex.
KW - Acetophenone
KW - Carbon dioxide
KW - Microwave spectroscopy
KW - Quantum calculations
KW - Tetrel bond
UR - http://www.scopus.com/inward/record.url?scp=85084666642&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2020.118424
DO - 10.1016/j.saa.2020.118424
M3 - Article
C2 - 32428702
AN - SCOPUS:85084666642
VL - 238
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
M1 - 118424
ER -