An infrared spectroscopic study of trifluoromethoxybenzeneâ¯methanol complexes formed in superfluid helium nanodroplets.
Phys Chem Chem Phys
; 23(44): 25180-25187, 2021 Nov 17.
Article
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| MEDLINE
| ID: mdl-34730133
ABSTRACT
We have studied the intermolecular complex formation between trifluoromethoxybenzene and methanol (CD3OD) in superfluid helium droplets by infrared spectroscopy in the spectral range of 2630-2730 cm-1, covering the O-D stretches of methanol-d4 (CD3OD). The cluster size associated with the observed bands is deduced from the variation of infrared intensity of a particular band with the partial pressures of trifluoromethoxybenzene and methanol. Quantum chemical calculations are performed at the MP2/6-311++G(d,p) level of theory to complement the experimental results. As a result, we have identified six different conformers of the trifluoromethoxybenzeneâ¯methanol intermolecular complex three bound via O-Hâ¯O hydrogen bonds and the other three via O-Hâ¯π hydrogen bonds. Furthermore, to access the effect of fluorination on the methyl unit of anisole molecules, we compare the IR spectrum of trifluoromethoxybenzene (C6H5OCF3)â¯methanol with our earlier reported spectrum of anisole (C6H5OCH3)â¯methanol.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2021
Tipo del documento:
Article
País de afiliación:
Alemania