Issue 27, 2024

Conformational equilibria in acrolein–CO2: the crucial contribution of n → π* interactions unveiled by rotational spectroscopy

Abstract

Using gas phase Fourier-transform microwave spectroscopy complemented by theoretical analysis, this study delivers a comprehensive depiction of the physical origin of the ‘n → π* interaction' between CO2 and acrolein, one of the most reactive aldehydes. Three distinct isomers of the acrolein–CO2 complex, linked through a C⋯O tetrel bond (or n → π* interaction) and a C–H⋯O hydrogen bond, have been unambiguously identified in the pulsed jet. Relative intensity measurements allowed estimation on the population ratio of the three isomers to be T1/T2/C1 ≈ 25/5/1. Advanced theoretical analyses were employed to elucidate the intricacies of the noncovalent interactions within the examined complex. This study not only sheds light on the molecular underpinnings of n → π* interactions but also paves the way for future exploration in carbon dioxide capture and utilization, leveraging the fundamental principles uncovered in the study of acrolein–carbon dioxide interactions.

Graphical abstract: Conformational equilibria in acrolein–CO2: the crucial contribution of n → π* interactions unveiled by rotational spectroscopy

Supplementary files

Article information

Article type
Paper
Submitted
23 avr. 2024
Accepted
13 juin 2024
First published
14 juin 2024

Phys. Chem. Chem. Phys., 2024,26, 18865-18870

Conformational equilibria in acrolein–CO2: the crucial contribution of n → π* interactions unveiled by rotational spectroscopy

H. Wang, J. Chen, X. Tian, C. Wang, J. Lan, X. Liu, Z. Zhang, X. Wen and Q. Gou, Phys. Chem. Chem. Phys., 2024, 26, 18865 DOI: 10.1039/D4CP01650E

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