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- W1981436003 abstract "The water complexes of 4-fluorophenylacetylene and 2-fluorophenylacetylene were investigated using IR-UV double resonance spectroscopy. Both 4-fluoro- and 2-fluorophenylacetylenes form a cyclic complex with water incorporating C−H···O and O−H···π hydrogen bonds. These structures are similar to the phenylacetylene−water complex, implying that the fluorine substitution on phenylacetylene does not alter the intermolecular structure. Further, the presence of fluorine enhances the interaction of water with the acetylenic π electron density. This behavior of fluorophenylacetylenes is dramatically different from that of fluorobenzene and fluorostyrene. A second water complex was also observed in the case of 2-fluorophenylacetylene in which water interacts with fluorine atom and acetylenic C−C triple bond in a double-donor fashion. Additionally, two distinct 2-fluorophenylacetylene−(water)2 complexes were also observed. The first is a cyclic complex in which two water molecules bridge the hydrogen bond donor and acceptor sites present in 2-fluorophenylacetylene. The second is a kinetically trapped higher energy structure in which one water molecule acts as a double-acceptor." @default.
- W1981436003 created "2016-06-24" @default.
- W1981436003 creator A5017074713 @default.
- W1981436003 creator A5082462719 @default.
- W1981436003 date "2009-02-10" @default.
- W1981436003 modified "2023-10-02" @default.
- W1981436003 title "Hydrogen Bonding to Multifunctional Molecules: Spectroscopic and ab Initio Investigation of Water Complexes of Fluorophenylacetylenes" @default.
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- W1981436003 doi "https://doi.org/10.1021/jp809121n" @default.
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