Competitive tetrel bond and hydrogen bond in benzaldehyde–CO 2 : characterization via rotational spectroscopy
2021 | Zeitschriftenartikel. Eine Publikation mit Affiliation zur Georg-August-Universität Göttingen.
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Competitive tetrel bond and hydrogen bond in benzaldehyde–CO 2 : characterization via rotational spectroscopy
Wang, H.; Wang, X.; Tian, X.; Cheng, W.; Zheng, Y.; Obenchain, D. A. & Xu, X. u.a. (2021)
Physical Chemistry Chemical Physics, 23(45) pp. 25784-25788. DOI: https://doi.org/10.1039/D1CP03608D
Dokumente & Medien
Details
- Autor(en)
- Wang, Hao; Wang, Xiujuan; Tian, Xiao; Cheng, Wanying; Zheng, Yang; Obenchain, Daniel A.; Xu, Xuefang; Gou, Qian
- Zusammenfassung
- The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations.
The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Two isomers, both characterized by one C⋯O tetrel bond (n → π interaction) and one C–H⋯O hydrogen bond (n → σ interaction), have been observed in the pulsed jet. Competition between the tetrel bond and the hydrogen bond has been disclosed by natural bond orbital analysis: isomer I is characterized by one dominating OC CO 2 ⋯O tetrel bond (12.6 kJ mol −1 ) and a secondary (C–H) formyl ⋯O hydrogen bond (2.2 kJ mol −1 ); by contrast, in isomer II the (C–H) phenyl ⋯O hydrogen bond (7.6 kJ mol −1 ) becomes the dominant bond, while the OC CO 2 ⋯O tetrel bond (5.8 kJ mol −1 ) becomes much weaker with respect to that of isomer I. Using intensity measurements the relative population ratio of the two isomers was estimated to be N I / N II ≈ 2/1.
The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations.
The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Two isomers, both characterized by one C⋯O tetrel bond (n → π interaction) and one C–H⋯O hydrogen bond (n → σ interaction), have been observed in the pulsed jet. Competition between the tetrel bond and the hydrogen bond has been disclosed by natural bond orbital analysis: isomer I is characterized by one dominating OC CO 2 ⋯O tetrel bond (12.6 kJ mol −1 ) and a secondary (C–H) formyl ⋯O hydrogen bond (2.2 kJ mol −1 ); by contrast, in isomer II the (C–H) phenyl ⋯O hydrogen bond (7.6 kJ mol −1 ) becomes the dominant bond, while the OC CO 2 ⋯O tetrel bond (5.8 kJ mol −1 ) becomes much weaker with respect to that of isomer I. Using intensity measurements the relative population ratio of the two isomers was estimated to be N I / N II ≈ 2/1. - Erscheinungsdatum
- 2021
- Zeitschrift
- Physical Chemistry Chemical Physics
- ISSN
- 1463-9076
- eISSN
- 1463-9084
- Sprache
- Englisch