The carbonyl-sulfur chalcogen bonding interaction: Rotational spectroscopic study of the 2,2,4,4-tetrafluoro-1,3-dithietane···formaldehyde complex.
Spectrochim Acta A Mol Biomol Spectrosc
; 325: 125059, 2024 Aug 28.
Article
em En
| MEDLINE
| ID: mdl-39232311
ABSTRACT
The rotational spectrum of a binary molecular cluster consisting of 2,2,4,4-tetrafluoro-1,3-dithietane (C2S2F4) and formaldehyde (H2CO) was studied by means of high-resolution Fourier transform microwave spectroscopy in conjunction with quantum chemical calculations. One of the three isomers predicted at the B3LYP-D3(BJ)/def2-TZVP level of theory was successfully detected in the supersonic expansion. Theoretical analyses using the non-covalent interactions and natural bond orbital methods reveal that the observed isomer is primarily stabilized by one C=Oâ¯S chalcogen bond and two C-Hâ¯F hydrogen bonds. The distance between the oxygen atom of H2CO and the nearest sulfur atom of C2S2F4 within the observed isomer is 2.9260(1) Å and the angle â Oâ¯S-C is 161.83(1)°. The analysis utilizing the symmetry-adapted perturbation theory approach demonstrates that electrostatic interactions play a significant role in stabilizing the studied complex, with the contribution of dispersion interactions being comparable to that of electrostatic ones.
Texto completo:
1
Bases de dados:
MEDLINE
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
/
Spectrochim. acta, Part A, Mol. biomol. spectrosc. (Print)
/
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (Print)
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
China