Conformational equilibria in acrolein-CO2: the crucial contribution of n â π* interactions unveiled by rotational spectroscopy.
Phys Chem Chem Phys
; 26(27): 18865-18870, 2024 Jul 10.
Article
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| MEDLINE
| ID: mdl-38946600
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 â π* interaction' between CO2 and acrolein, one of the most reactive aldehydes. Three distinct isomers of the acrolein-CO2 complex, linked through a Câ¯O tetrel bond (or n â π* interaction) and a C-Hâ¯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 â 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.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
China