Rotational spectrum of anisole-CO2: Cooperative C···O tetrel bond and CH···O hydrogen bond.
Spectrochim Acta A Mol Biomol Spectrosc
; 282: 121677, 2022 Dec 05.
Article
em En
| MEDLINE
| ID: mdl-35908502
ABSTRACT
Rotational spectrum of the 11 anisole-CO2 complex has been investigated using a pulsed jet Fourier transform microwave spectrometer supplemented with quantum chemical calculations. In the pulsed jet, only one isomer has been observed which is characterized by a dominant C···O tetrel bond and two CH···OCO2 weak hydrogen bonds. Different theoretical methods predict different orders of relative energies of plausible conformations. The experimental observation is most consistent with the theoretical estimation at the B3LYP-D3(BJ)/6-311++G(d,p) level of theory. Johnson's non-covalent interaction, quantum theory of atoms in molecules and natural bond orbital analyses have been applied to better understand the nature of non-covalent interactions at play in the anisole-CO2 complex.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article