ISSN:
1432-2234
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. The molecular structure and IR spectra of urea, H2NCONH2, in gas phase and in acetonitrile solution, as well as of the two complexes [MgU4Cl2] and [MgU6]Cl2 have been observed. The influence of environmental changes to geometry and spectra are shown. Various basis sets have been employed to safeguard the validity of the reported findings, using polarization functions for all calculations to get the correct pyramidal amide configuration. The erroneous low energy of the C2v symmetry group, after the addition of the ZPVE correction, is discussed. For the solvated urea molecule a reduction of the energy barrier, compared to the gas phase urea, between the two minimum configurations, C2 and Cs, and the planar geometry, is observed. The lowest energy minimum in acetonitrile is found to be the C2 symmetry group, while for the two complexes, the local symmetry of urea is Cs or C2 depending on the complex, or even on the coordination position of urea in the complex. The wagging motion of the amide group is also discussed in all the studied urea species. The computed geometries and most of the spectroscopic results are in good agreement with the available experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000200
