The rotational spectra of the parent species and of four water isotopologues (-DOH, -HOD, -DOD, and -H18OH) of the adduct 3-fluoropyridine-water have been investigated using pulsed supersonic-jet Fourier-transform microwave spectroscopy. From the rotational constants, the structure of the adduct was deduced where the water is linked to the aromatic ring through an intermolecular O-H···N hydrogen bond with a bond distance of 1.9961(5) Å and an O-H···N angle of 156.8(1)°. The shape of the complex is such that the water oxygen is in the plane of the aromatic ring, on the opposite side of fluorine, and forming a C-H···N weak hydrogen bond with the adjacent aromatic hydrogen.
Calabrese, C., Gou, Q., Spada, L., Maris, A., Caminati, W., Melandri, S. (2016). Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 120(27), 5163-5168 [10.1021/acs.jpca.6b00785].
Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water
CALABRESE, CAMILLA;GOU, QIAN;SPADA, LORENZO;MARIS, ASSIMO;CAMINATI, WALTHER;MELANDRI, SONIA
2016
Abstract
The rotational spectra of the parent species and of four water isotopologues (-DOH, -HOD, -DOD, and -H18OH) of the adduct 3-fluoropyridine-water have been investigated using pulsed supersonic-jet Fourier-transform microwave spectroscopy. From the rotational constants, the structure of the adduct was deduced where the water is linked to the aromatic ring through an intermolecular O-H···N hydrogen bond with a bond distance of 1.9961(5) Å and an O-H···N angle of 156.8(1)°. The shape of the complex is such that the water oxygen is in the plane of the aromatic ring, on the opposite side of fluorine, and forming a C-H···N weak hydrogen bond with the adjacent aromatic hydrogen.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
