Wydział Chemii

Barbara Golec

Małgorzata Mucha

Zofia Mielke

2012

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

86

461-466

10.1016/j.saa.2011.10.069

Naukowa

Angielski

Artykuł

The 1:1, 1:2 and 2:1 formaldoxime-water complexes isolated in the argon matrices have been studied by help of FTIR spectroscopy and MP2/6-311++G(2d,2p) method. The calculations predicted the stability of the three CH₂NOH⋯H₂O isomeric complexes, three CH₂NOH⋯(H₂O)₂ ones and one (CH₂NOH)₂⋯H₂O complex. The analysis of the experimental spectra and their comparison with theoretical ones indicated that both the 1:1 and 1:2 complexes trapped in solid argon have the most stable cyclic structures stabilized by the O–H⋯O and O–H⋯N bonds between the formaldoxime and water molecules. In the 1:2 complex formaldoxime interacts with the water dimer, one H₂O molecule acts as a proton acceptor for the OH group of formaldoxime whereas the second H₂O molecule acts as a proton donor toward the nitrogen atom of the formaldoxime molecule. In the (CH₂NOH)₂⋯H₂O complex the OH group of the water molecule acts as a proton donor toward one of the oxygen atoms of the formaldoxime cyclic dimer.

Matrix isolation, hydrogen bonding, Formaldoxime, Ab initio calculations, Water complexes

https://doi.org/10.1016/j.saa.2011.10.069

http://www.elsevier.com