title: Formaldoxime hydrogen bonded complexes with ammonia and hydrogen chloride.
abstract: An infrared spectroscopic and MP2/6-311++G(2d,2p) study of hydrogen bonded complexes of formaldoxime with ammonia and hydrogen chloride trapped in solid argon matrices is reported. Both 1:1 and 1:2 complexes between formaldoxime and ammonia, hydrogen chloride have been identified in the CH2NOH/NH3/Ar, CH2NOH/HCl/Ar matrices, respectively, their structures were determined by comparison of the spectra with the results of calculations. In the 1:1 complexes present in the argon matrices the OH group of formaldoxime acts as a proton donor for ammonia and the nitrogen atom acts as a proton acceptor for hydrogen chloride. In the 1:2 complexes ammonia or hydrogen chloride dimers interact both with the OH group and the nitrogen atom of CH2NOH to form seven membered cyclic structures stabilized by three hydrogen bonds. The theoretical spectra generally agree well with the experimental ones, but they seriously underestimate the shift of the OH stretch for the 1:1 CH2NOH⋯NH3 complex.
authors.affiliation: Faculty of Chemistry, University of Wrocław, Joliot Curie 14, 50-383 Wrocław, Poland.
authors.forename: Barbara
authors.initials: B
authors.lastname: Golec
authors.affiliation: Faculty of Chemistry, University of Wrocław, Joliot Curie 14, 50-383 Wrocław, Poland.
authors.forename: Małgorzata
authors.initials: M
authors.lastname: Mucha
authors.affiliation: Faculty of Chemistry, University of Wrocław, Joliot Curie 14, 50-383 Wrocław, Poland.
authors.forename: Magdalena
authors.initials: M
authors.lastname: Sałdyka
authors.affiliation: Materials & Physics Research Centre, University of Salford, Salford M5 4WT, United Kingdom. Electronic address: a.j.barnes@salford.ac.uk.
authors.forename: Austin
authors.initials: A
authors.lastname: Barnes
authors.affiliation: Faculty of Chemistry, University of Wrocław, Joliot Curie 14, 50-383 Wrocław, Poland. Electronic address: zofia.mielke@chem.uni.wroc.pl.
authors.forename: Zofia
authors.initials: Z
authors.lastname: Mielke
mesh_terms: D000641:Ammonia / Q000737:chemistry*; D001128:Argon / Q000737:chemistry; D019281:Dimerization; D006851:Hydrochloric Acid / Q000737:chemistry*; D006860:Hydrogen Bonding; D015394:Molecular Structure; D010091:Oximes / Q000737:chemistry*; D013055:Spectrophotometry, Infrared
chemical_list: D010091:Oximes; C484470:formaldoxime; D001128:Argon; D000641:Ammonia; D006851:Hydrochloric Acid
keywords: Ammonia; Formaldoxime; Hydrogen bond; Matrix isolation; Molecular complexes; ab initio calculations