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Title:Rotational Spectrum Of 2-aminoacetophenone And Its 1:1 Water Complex
Author(s):Salvitti, Giovanna
Contributor(s):Lopez, Juan Carlos; Blanco, Susana; Maris, Assimo
Subject(s):Structure determination
Abstract:2-aminoacetophenone is a grape sweet odorant and foxy natural occurring compound. It can be found in fruits, milk and white wines for which it is responsible for a characteristic flavor within a few months of storage. It has also been found in some animal secretions and it plays a role in the metabolism of some bacteria.\\ Literature survey reveals that to the best of our knowledge no rotational investigations of aminoacetophenone in the isolated phase have been reported so far. So we investigated this system by supersonic jet broadband using chirped-pulse Fourier transform microwave spectroscopy (2-8 GHz).\\ Over 140 $\mu$$_{a}$ and $\mu$$_{b}$ transitions, ranging from J$_{up}$=1 to 6, were assigned to the monomer using a Watson S-reduced Hamiltonian implemented by the $^{14}$N nuclear hyperfine Hamiltonian. Rotational transitions of $^{13}$C and$^{15}$N isotopologues have been observed in natural abundance, allowing for the determination of the molecular structure. Other lines in the spectrum revealed the presence of a water complex and its isotopologues.\\ The monomer structure is consistent with a planar molecule, except for the methyl CH bonds contribution, with an intermolecular O---HN hydrogen bond, while the structure of the complex involves one water molecule coordinated with the acetyl group through a OH--O hydrogen bond and secondary interaction between oxigen lone pair and methyl group.\\ Experimental results are in agreement with quantum mechanical calculations carried out at B3LYP and MP2 levels of theory.
Issue Date:2021-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/111290
Date Available in IDEALS:2021-09-24


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