Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water

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• 作者：Camilla Calabrese ; Qian Gou ; Lorenzo Spada ; Assimo Maris ; Walther Caminati ; Sonia Melandri
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：July 14, 2016
• 年：2016
• 卷：120
• 期：27
• 页码：5163-5168
• 全文大小：302K
• 年卷期：0
• ISSN：1520-5215

文摘

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.