Details
| Original language | English |
|---|---|
| Article number | 124304 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 158 |
| Issue number | 12 |
| Early online date | 22 Mar 2023 |
| Publication status | Published - 28 Mar 2023 |
Abstract
The non-covalent bonding features of carbonyl-carbonyl interactions have been investigated in the dimer of formaldehyde and trifluoroacetone using high resolution rotational spectroscopy combined with quantum chemical calculations. The observation of all possible isotopic substitutions for the heavy atoms in the complex enabled the determination of the accurate structure, characterized by the antiparallel arrangement of the two C=O bonds. The two moieties are connected through a dominant n → π∗ interaction enhanced by one weak C-H·O hydrogen bond, as revealed by supporting natural bond orbital analysis and symmetry-adapted perturbation theory analysis. Further computational investigations on 17 related adducts stabilized by carbonyl-carbonyl n → π∗ interactions show how the interaction strength is regulated by the incorporation of either electron-donating or withdrawing functional groups.
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In: Journal of Chemical Physics, Vol. 158, No. 12, 124304, 28.03.2023.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Probing the n → π∗ carbonyl-carbonyl interactions in the formaldehyde-trifluoroacetone dimer by rotational spectroscopy
AU - Jin, Yan
AU - Wang, Zhen
AU - Li, Wenqin
AU - Xu, Yugao
AU - Feng, Gang
AU - Lesarri, Alberto
AU - Grabow, Jens Uwe
N1 - Funding Information: We acknowledge the National Natural Science Foundation of China (Grant No. 22273009), the Deutsche Forschungsgemeinschaft (DFG), the Land Niedersachsen, and the Spanish MICINN-FEDER (Grant No. PID2021-125015NB-I00) and FEDER-Junta de Castilla y León (Grant Nos. INFRARED IR2020-1-UVa02 and IR2021-UVa13) for financial support. Y.J. and W.L. thank the China Scholarships Council (CSC) for scholarships.
PY - 2023/3/28
Y1 - 2023/3/28
N2 - The non-covalent bonding features of carbonyl-carbonyl interactions have been investigated in the dimer of formaldehyde and trifluoroacetone using high resolution rotational spectroscopy combined with quantum chemical calculations. The observation of all possible isotopic substitutions for the heavy atoms in the complex enabled the determination of the accurate structure, characterized by the antiparallel arrangement of the two C=O bonds. The two moieties are connected through a dominant n → π∗ interaction enhanced by one weak C-H·O hydrogen bond, as revealed by supporting natural bond orbital analysis and symmetry-adapted perturbation theory analysis. Further computational investigations on 17 related adducts stabilized by carbonyl-carbonyl n → π∗ interactions show how the interaction strength is regulated by the incorporation of either electron-donating or withdrawing functional groups.
AB - The non-covalent bonding features of carbonyl-carbonyl interactions have been investigated in the dimer of formaldehyde and trifluoroacetone using high resolution rotational spectroscopy combined with quantum chemical calculations. The observation of all possible isotopic substitutions for the heavy atoms in the complex enabled the determination of the accurate structure, characterized by the antiparallel arrangement of the two C=O bonds. The two moieties are connected through a dominant n → π∗ interaction enhanced by one weak C-H·O hydrogen bond, as revealed by supporting natural bond orbital analysis and symmetry-adapted perturbation theory analysis. Further computational investigations on 17 related adducts stabilized by carbonyl-carbonyl n → π∗ interactions show how the interaction strength is regulated by the incorporation of either electron-donating or withdrawing functional groups.
UR - http://www.scopus.com/inward/record.url?scp=85150871932&partnerID=8YFLogxK
U2 - 10.1063/5.0144298
DO - 10.1063/5.0144298
M3 - Article
C2 - 37003758
AN - SCOPUS:85150871932
VL - 158
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 124304
ER -