Wydział Chemii

Magdalena Sałdyka

2016

Vibrational Spectroscopy

85

149-156

10.1016/j.vibspec.2016.04.015

Naukowa

Angielski

Artykuł

The dimerization of N-hydroxyurea (NH₂CONHOH) has been investigated by FTIR matrix isolation spectroscopy and DFT(B3LYP)/6-311++G(2d,2p) calculations. The analysis of NH₂CONHOH/Ar matrix spectra and comparison with theoretical ones reveal the formation of two types of dimers with a strong OH⋯O hydrogen bond. There is an additional weak interaction between the oxygen atom of the OH group of the proton donor molecule and the NH or NH₂ group of the proton acceptor in both dimers, respectively. The identified structures correspond to local minima on the PES. The formation of the less stable structures not the most stable ones indicates that the creation of N-hydroxyurea dimers is related to the dipole-dipole interaction at the initial stage of the dimerization process, which favours generation of polar dimers.

N-Hydroxyurea, Polar dimers, dimerization, hydrogen bonds, matrix isolation, Computational methods

http://dx.doi.org/10.1016/j.vibspec.2016.04.015

http://www.elsevier.com